Vibrational Frequencies calculated at MP3=FULL/aug-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' |
3541 |
3541 |
1.04 |
|
|
|
| 2 |
A' |
3120 |
3120 |
33.34 |
|
|
|
| 3 |
A' |
3037 |
3037 |
71.20 |
|
|
|
| 4 |
A' |
1669 |
1669 |
20.10 |
|
|
|
| 5 |
A' |
1500 |
1500 |
5.57 |
|
|
|
| 6 |
A' |
1457 |
1457 |
2.35 |
|
|
|
| 7 |
A' |
1181 |
1181 |
7.89 |
|
|
|
| 8 |
A' |
1081 |
1081 |
11.19 |
|
|
|
| 9 |
A' |
861 |
861 |
125.78 |
|
|
|
| 10 |
A" |
3624 |
3624 |
1.17 |
|
|
|
| 11 |
A" |
3156 |
3156 |
29.12 |
|
|
|
| 12 |
A" |
1518 |
1518 |
3.57 |
|
|
|
| 13 |
A" |
1356 |
1356 |
0.06 |
|
|
|
| 14 |
A" |
976 |
976 |
0.04 |
|
|
|
| 15 |
A" |
309 |
309 |
32.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14192.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14192.9 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.