Vibrational Frequencies calculated at MP2/cc-pVDZ
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' |
3757 |
3578 |
60.48 |
89.96 |
0.63 |
0.77 |
2 |
A' |
3597 |
3427 |
86.51 |
158.42 |
0.15 |
0.26 |
3 |
A' |
3139 |
2990 |
32.07 |
137.55 |
0.33 |
0.50 |
4 |
A' |
1635 |
1557 |
232.97 |
4.46 |
0.72 |
0.84 |
5 |
A' |
1488 |
1418 |
144.59 |
0.66 |
0.75 |
0.85 |
6 |
A' |
1332 |
1269 |
103.45 |
5.46 |
0.74 |
0.85 |
7 |
A' |
1148 |
1094 |
11.07 |
19.10 |
0.33 |
0.50 |
8 |
A' |
916 |
872 |
4.44 |
29.63 |
0.25 |
0.40 |
9 |
A' |
438 |
417 |
1.65 |
5.36 |
0.66 |
0.80 |
10 |
A" |
969 |
923 |
28.31 |
1.01 |
0.75 |
0.86 |
11 |
A" |
633 |
602 |
1.94 |
1.29 |
0.75 |
0.86 |
12 |
A" |
199 |
189 |
192.83 |
0.40 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9625.3 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 9168.1 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.