Vibrational Frequencies calculated at MP3=FULL/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' |
3486 |
3277 |
2.39 |
|
|
|
2 |
A' |
3209 |
3018 |
35.45 |
|
|
|
3 |
A' |
3105 |
2919 |
32.67 |
|
|
|
4 |
A' |
1742 |
1638 |
14.68 |
|
|
|
5 |
A' |
1506 |
1416 |
2.99 |
|
|
|
6 |
A' |
1405 |
1321 |
38.11 |
|
|
|
7 |
A' |
1087 |
1022 |
31.43 |
|
|
|
8 |
A" |
1186 |
1115 |
43.55 |
|
|
|
9 |
A" |
1090 |
1025 |
14.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8907.1 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 8375.3 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.