Vibrational Frequencies calculated at MP2=FULL/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3541 |
3381 |
7.37 |
82.48 |
0.32 |
0.48 |
2 |
A |
3197 |
3052 |
47.80 |
67.99 |
0.43 |
0.60 |
3 |
A |
3084 |
2945 |
75.74 |
80.80 |
0.19 |
0.32 |
4 |
A |
1635 |
1561 |
4.37 |
14.78 |
0.73 |
0.85 |
5 |
A |
1520 |
1452 |
41.83 |
9.81 |
0.74 |
0.85 |
6 |
A |
1435 |
1370 |
14.80 |
11.25 |
0.75 |
0.86 |
7 |
A |
1304 |
1245 |
8.84 |
11.33 |
0.73 |
0.85 |
8 |
A |
1103 |
1053 |
11.16 |
5.76 |
0.45 |
0.62 |
9 |
A |
1091 |
1041 |
165.47 |
3.58 |
0.61 |
0.76 |
10 |
A |
1022 |
975 |
111.46 |
3.51 |
0.12 |
0.21 |
11 |
A |
532 |
508 |
81.70 |
2.69 |
0.67 |
0.80 |
12 |
A |
387 |
370 |
120.23 |
8.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9925.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 9476.7 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.