Vibrational Frequencies calculated at MP3/TZVP
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 |
2706 |
2531 |
33.44 |
|
|
|
2 |
A1 |
2226 |
2082 |
102.19 |
|
|
|
3 |
A1 |
1437 |
1344 |
58.22 |
|
|
|
4 |
A1 |
1040 |
972 |
0.53 |
|
|
|
5 |
A2 |
881 |
824 |
0.00 |
|
|
|
6 |
B1 |
2831 |
2648 |
81.21 |
|
|
|
7 |
B1 |
1089 |
1019 |
1.75 |
|
|
|
8 |
B2 |
2099 |
1963 |
0.18 |
|
|
|
9 |
B2 |
754 |
706 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7532.1 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 7044.0 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.