Vibrational Frequencies calculated at MP2=FULL/STO-3G
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 |
2924 |
2599 |
17.30 |
|
|
|
2 |
A1 |
2066 |
1837 |
13.68 |
|
|
|
3 |
A1 |
1308 |
1163 |
14.32 |
|
|
|
4 |
A1 |
1071 |
952 |
39.95 |
|
|
|
5 |
A2 |
1457 |
1295 |
0.00 |
|
|
|
6 |
B1 |
2961 |
2632 |
20.26 |
|
|
|
7 |
B1 |
955 |
849 |
39.35 |
|
|
|
8 |
B2 |
1442 |
1281 |
19.28 |
|
|
|
9 |
B2 |
955i |
848i |
457.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6614.4 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5879.5 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.