Vibrational Frequencies calculated at QCISD/cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σg |
2254 |
2163 |
0.00 |
|
|
|
| 2 |
Σg |
782 |
750 |
0.00 |
|
|
|
| 3 |
Σu |
2372 |
2276 |
3239.32 |
|
|
|
| 4 |
Σu |
1639 |
1572 |
103.11 |
|
|
|
| 5 |
Πg |
601 |
577 |
0.00 |
|
|
|
| 5 |
Πg |
601 |
577 |
0.00 |
|
|
|
| 6 |
Πu |
576 |
553 |
78.80 |
|
|
|
| 6 |
Πu |
576 |
553 |
78.80 |
|
|
|
| 7 |
Πu |
51 |
49 |
1.53 |
|
|
|
| 7 |
Πu |
51 |
49 |
1.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4751.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4558.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.