Vibrational Frequencies calculated at MP3/daug-cc-pVTZ
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 |
3236 |
3236 |
29.05 |
|
|
|
2 |
A1 |
2266 |
2266 |
756.53 |
|
|
|
3 |
A1 |
1440 |
1440 |
13.24 |
|
|
|
4 |
A1 |
1186 |
1186 |
4.58 |
|
|
|
5 |
B1 |
611 |
611 |
51.38 |
|
|
|
6 |
B1 |
543 |
543 |
61.18 |
|
|
|
7 |
B2 |
3342 |
3342 |
8.09 |
|
|
|
8 |
B2 |
1010 |
1010 |
2.46 |
|
|
|
9 |
B2 |
448 |
448 |
3.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7040.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7040.7 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.