Vibrational Frequencies calculated at MP2/SDD
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' |
3682 |
3554 |
8.79 |
80.61 |
0.30 |
0.46 |
2 |
A' |
3190 |
3080 |
34.68 |
56.64 |
0.59 |
0.74 |
3 |
A' |
3021 |
2916 |
59.54 |
131.68 |
0.04 |
0.08 |
4 |
A' |
1541 |
1487 |
5.22 |
17.58 |
0.75 |
0.86 |
5 |
A' |
1500 |
1448 |
3.18 |
5.50 |
0.75 |
0.86 |
6 |
A' |
1356 |
1309 |
19.38 |
9.08 |
0.72 |
0.84 |
7 |
A' |
1060 |
1023 |
32.67 |
6.25 |
0.60 |
0.75 |
8 |
A' |
963 |
929 |
83.80 |
11.41 |
0.24 |
0.39 |
9 |
A" |
3113 |
3005 |
79.83 |
50.79 |
0.75 |
0.86 |
10 |
A" |
1532 |
1479 |
4.47 |
18.93 |
0.75 |
0.86 |
11 |
A" |
1145 |
1105 |
0.07 |
12.28 |
0.75 |
0.86 |
12 |
A" |
335 |
324 |
184.63 |
5.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11218.4 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 10829.1 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.