Vibrational Frequencies calculated at CID/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3188 |
2954 |
44.19 |
|
|
|
2 |
A1 |
1619 |
1500 |
1.62 |
|
|
|
3 |
A1 |
1202 |
1114 |
113.79 |
|
|
|
4 |
A1 |
564 |
522 |
6.07 |
|
|
|
5 |
A2 |
1350 |
1251 |
0.00 |
|
|
|
6 |
B1 |
3261 |
3022 |
40.16 |
|
|
|
7 |
B1 |
1251 |
1159 |
23.42 |
|
|
|
8 |
B2 |
1547 |
1433 |
26.45 |
|
|
|
9 |
B2 |
1209 |
1120 |
241.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7595.1 cm
-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 7036.8 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.