Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
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' |
3265 |
3123 |
1.81 |
72.58 |
0.58 |
0.74 |
2 |
A' |
3133 |
2996 |
12.57 |
101.69 |
0.08 |
0.15 |
3 |
A' |
2193 |
2098 |
13.89 |
168.27 |
0.21 |
0.35 |
4 |
A' |
1685 |
1612 |
13.55 |
34.30 |
0.16 |
0.28 |
5 |
A' |
1512 |
1446 |
14.81 |
22.23 |
0.35 |
0.52 |
6 |
A' |
1239 |
1185 |
9.86 |
2.04 |
0.71 |
0.83 |
7 |
A' |
954 |
912 |
6.93 |
2.11 |
0.05 |
0.09 |
8 |
A' |
621 |
594 |
3.28 |
2.68 |
0.11 |
0.20 |
9 |
A' |
247 |
236 |
6.34 |
6.54 |
0.46 |
0.63 |
10 |
A" |
1104 |
1056 |
19.50 |
0.47 |
0.75 |
0.86 |
11 |
A" |
784 |
750 |
0.62 |
1.37 |
0.75 |
0.86 |
12 |
A" |
365 |
350 |
8.64 |
0.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8550.9 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 8178.1 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.