Vibrational Frequencies calculated at MP3/daug-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 |
A1 |
3231 |
3231 |
25.28 |
|
|
|
2 |
A1 |
2240 |
2240 |
736.12 |
|
|
|
3 |
A1 |
1427 |
1427 |
11.04 |
|
|
|
4 |
A1 |
1173 |
1173 |
5.38 |
|
|
|
5 |
B1 |
617 |
617 |
77.68 |
|
|
|
6 |
B1 |
546 |
546 |
33.63 |
|
|
|
7 |
B2 |
3347 |
3347 |
5.31 |
|
|
|
8 |
B2 |
1004 |
1004 |
1.82 |
|
|
|
9 |
B2 |
446 |
446 |
3.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7015.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7015.8 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.