Vibrational Frequencies calculated at CCSD/cc-pVQZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3546 |
3371 |
0.39 |
|
|
|
| 2 |
A' |
3103 |
2949 |
32.48 |
|
|
|
| 3 |
A' |
3023 |
2873 |
68.93 |
|
|
|
| 4 |
A' |
1686 |
1603 |
21.11 |
|
|
|
| 5 |
A' |
1524 |
1448 |
5.61 |
|
|
|
| 6 |
A' |
1479 |
1406 |
1.48 |
|
|
|
| 7 |
A' |
1197 |
1137 |
8.80 |
|
|
|
| 8 |
A' |
1087 |
1033 |
11.08 |
|
|
|
| 9 |
A' |
869 |
826 |
140.72 |
|
|
|
| 10 |
A" |
3625 |
3446 |
1.53 |
|
|
|
| 11 |
A" |
3138 |
2982 |
27.61 |
|
|
|
| 12 |
A" |
1541 |
1465 |
3.65 |
|
|
|
| 13 |
A" |
1371 |
1303 |
0.09 |
|
|
|
| 14 |
A" |
986 |
937 |
0.00 |
|
|
|
| 15 |
A" |
304 |
289 |
32.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14239.0 cm
-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 13534.1 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.