Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 1a2 |
718.27 |
1013.53 |
2 |
1 |
No |
none |
none |
| 1b1 |
718.27 |
1013.53 |
2 |
1 |
No |
none |
none |
| 1b2 |
718.27 |
1013.54 |
2 |
1 |
No |
none |
none |
| 1a1 |
718.27 |
1013.54 |
2 |
1 |
No |
none |
none |
| 2b2 |
718.23 |
1013.54 |
2 |
1 |
No |
none |
none |
| 2a1 |
718.23 |
1013.53 |
2 |
1 |
No |
none |
none |
| 2b1 |
718.22 |
1013.54 |
2 |
1 |
No |
none |
none |
| 3a1 |
718.22 |
1013.55 |
2 |
1 |
No |
none |
none |
| 3b2 |
315.03 |
436.51 |
2 |
1 |
No |
none |
none |
| 4a1 |
315.03 |
436.44 |
2 |
1 |
No |
none |
none |
| 5a1 |
313.33 |
436.36 |
2 |
1 |
No |
none |
none |
| 6a1 |
48.45 |
89.25 |
2 |
1 |
Yes |
none |
none |
| 4b2 |
48.16 |
92.23 |
2 |
1 |
Yes |
none |
none |
| 7a1 |
47.05 |
97.11 |
2 |
1 |
Yes |
none |
none |
| 3b1 |
45.91 |
103.38 |
2 |
1 |
Yes |
none |
none |
| 8a1 |
45.73 |
105.14 |
2 |
1 |
Yes |
none |
none |
| 2a2 |
45.68 |
105.85 |
2 |
1 |
Yes |
none |
none |
| 5b2 |
45.68 |
105.60 |
2 |
1 |
Yes |
none |
none |
| 4b1 |
45.44 |
106.83 |
2 |
1 |
Yes |
none |
none |
| 9a1 |
31.27 |
64.02 |
2 |
1 |
No |
none |
none |
| 6b2 |
28.38 |
71.40 |
2 |
1 |
No |
none |
none |
| 10a1 |
26.15 |
78.55 |
2 |
1 |
No |
none |
none |
| 7b2 |
24.66 |
64.35 |
2 |
1 |
No |
none |
none |
| 11a1 |
24.15 |
70.08 |
2 |
1 |
No |
none |
none |
| 5b1 |
23.90 |
73.25 |
2 |
1 |
No |
none |
none |
| 3a2 |
23.48 |
75.17 |
2 |
1 |
No |
none |
none |
| 12a1 |
23.21 |
74.07 |
2 |
1 |
No |
none |
none |
| 8b2 |
23.18 |
75.75 |
2 |
1 |
No |
none |
none |
| 6b1 |
22.17 |
78.23 |
2 |
1 |
No |
none |
none |
| 13a1 |
20.82 |
85.15 |
2 |
1 |
No |
none |
none |
| 9b2 |
19.75 |
82.20 |
2 |
1 |
No |
none |
none |
| 7b1 |
19.49 |
84.10 |
2 |
1 |
No |
none |
none |
| 14a1 |
18.59 |
86.12 |
2 |
1 |
No |
none |
none |
| 4a2 |
19.38 |
85.91 |
2 |
1 |
No |
none |
none |
| 10b2 |
18.31 |
87.08 |
2 |
1 |
No |
none |
none |
| 5a2 |
17.98 |
87.71 |
2 |
1 |
No |
none |
none |
| 8b1 |
18.32 |
88.71 |
2 |
1 |
No |
none |
none |
| 15a1 |
18.10 |
89.50 |
2 |
1 |
No |
none |
none |
| 9b1 |
17.88 |
92.31 |
2 |
1 |
No |
none |
none |
| 6a2 |
17.63 |
93.21 |
2 |
1 |
No |
none |
none |
| 11b2 |
17.62 |
92.85 |
2 |
1 |
No |
none |
none |
| 10b1 |
14.90 |
94.48 |
2 |
1 |
No |
none |
none |
| 7a2 |
15.86 |
95.19 |
2 |
1 |
No |
none |
none |
| 16a1 |
15.15 |
81.61 |
2 |
1 |
No |
none |
none |
| 12b2 |
13.70 |
78.90 |
2 |
1 |
No |
none |
none |
B: Binding Energy
U: Average Kinetic Energy
N: Electron Occupation Number
Q: Dipole Constant
Double Ion.: Double Ionization Included
Special Calc.: Modified BEB theory (if appropriate)
|
ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
|
