Vibrational Frequencies calculated at MP2/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' |
3455 |
3291 |
1.33 |
|
|
|
| 2 |
A' |
3203 |
3050 |
35.52 |
|
|
|
| 3 |
A' |
3090 |
2943 |
38.16 |
|
|
|
| 4 |
A' |
1683 |
1603 |
11.79 |
|
|
|
| 5 |
A' |
1488 |
1418 |
1.88 |
|
|
|
| 6 |
A' |
1377 |
1312 |
37.34 |
|
|
|
| 7 |
A' |
1073 |
1022 |
33.69 |
|
|
|
| 8 |
A" |
1177 |
1121 |
45.72 |
|
|
|
| 9 |
A" |
1083 |
1032 |
11.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8814.6 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 8395.9 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.