Vibrational Frequencies calculated at MP2/6-31+G**
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 |
3875 |
3645 |
56.28 |
63.35 |
0.21 |
0.35 |
2 |
A |
3270 |
3076 |
25.94 |
57.69 |
0.58 |
0.74 |
3 |
A |
3158 |
2971 |
51.97 |
95.66 |
0.12 |
0.22 |
4 |
A |
1583 |
1489 |
3.57 |
6.77 |
0.74 |
0.85 |
5 |
A |
1473 |
1386 |
41.49 |
5.32 |
0.74 |
0.85 |
6 |
A |
1405 |
1322 |
12.30 |
4.57 |
0.74 |
0.85 |
7 |
A |
1279 |
1203 |
6.50 |
5.23 |
0.67 |
0.80 |
8 |
A |
1160 |
1091 |
152.59 |
4.54 |
0.16 |
0.27 |
9 |
A |
1081 |
1017 |
112.07 |
1.09 |
0.41 |
0.58 |
10 |
A |
1004 |
945 |
164.95 |
5.66 |
0.34 |
0.51 |
11 |
A |
540 |
508 |
47.76 |
1.40 |
0.53 |
0.69 |
12 |
A |
401 |
377 |
134.58 |
2.14 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 10115.7 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 9514.9 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.