Vibrational Frequencies calculated at MP2/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 |
3479 |
3033 |
56.14 |
38.07 |
0.12 |
0.22 |
2 |
A1 |
2306 |
2010 |
79.73 |
0.30 |
0.16 |
0.28 |
3 |
A1 |
1575 |
1373 |
6.61 |
10.20 |
0.75 |
0.85 |
4 |
A1 |
1169 |
1019 |
0.35 |
14.93 |
0.33 |
0.50 |
5 |
B1 |
645 |
562 |
43.60 |
0.01 |
0.75 |
0.86 |
6 |
B1 |
420 |
367 |
33.09 |
1.11 |
0.75 |
0.86 |
7 |
B2 |
3640 |
3174 |
6.85 |
37.25 |
0.75 |
0.86 |
8 |
B2 |
1092 |
952 |
2.01 |
0.34 |
0.75 |
0.86 |
9 |
B2 |
396 |
345 |
1.33 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7360.2 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 6417.4 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.