Vibrational Frequencies calculated at MP2/aug-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' |
3843 |
3649 |
102.82 |
|
|
|
| 2 |
A' |
3298 |
3132 |
1.08 |
|
|
|
| 3 |
A' |
3153 |
2994 |
3.23 |
|
|
|
| 4 |
A' |
1675 |
1591 |
5.47 |
|
|
|
| 5 |
A' |
1453 |
1380 |
11.50 |
|
|
|
| 6 |
A' |
1343 |
1275 |
75.19 |
|
|
|
| 7 |
A' |
1181 |
1122 |
8.99 |
|
|
|
| 8 |
A' |
934 |
887 |
108.89 |
|
|
|
| 9 |
A' |
535 |
508 |
6.50 |
|
|
|
| 10 |
A" |
975 |
926 |
33.61 |
|
|
|
| 11 |
A" |
807 |
766 |
6.18 |
|
|
|
| 12 |
A" |
424 |
403 |
125.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9809.8 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 9316.3 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.