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 |
A' |
3492 |
3350 |
2.22 |
|
|
|
| 2 |
A' |
3097 |
2971 |
45.61 |
|
|
|
| 3 |
A' |
3004 |
2882 |
79.55 |
|
|
|
| 4 |
A' |
1673 |
1605 |
15.69 |
|
|
|
| 5 |
A' |
1500 |
1439 |
6.82 |
|
|
|
| 6 |
A' |
1464 |
1405 |
3.77 |
|
|
|
| 7 |
A' |
1204 |
1155 |
12.26 |
|
|
|
| 8 |
A' |
1086 |
1042 |
9.08 |
|
|
|
| 9 |
A' |
916 |
879 |
118.34 |
|
|
|
| 10 |
A" |
3572 |
3427 |
0.57 |
|
|
|
| 11 |
A" |
3138 |
3011 |
34.87 |
|
|
|
| 12 |
A" |
1519 |
1457 |
1.59 |
|
|
|
| 13 |
A" |
1373 |
1318 |
0.21 |
|
|
|
| 14 |
A" |
986 |
946 |
0.23 |
|
|
|
| 15 |
A" |
341 |
327 |
35.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14183.0 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 13607.2 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.