Vibrational Frequencies calculated at MP2=FULL/aug-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' |
3626 |
3514 |
34.53 |
70.34 |
0.70 |
0.82 |
2 |
A' |
3467 |
3360 |
0.02 |
240.80 |
0.17 |
0.30 |
3 |
A' |
2991 |
2899 |
98.76 |
158.90 |
0.45 |
0.62 |
4 |
A' |
1696 |
1644 |
22.50 |
8.22 |
0.72 |
0.84 |
5 |
A' |
1444 |
1400 |
16.38 |
23.16 |
0.17 |
0.29 |
6 |
A' |
1394 |
1351 |
15.35 |
2.71 |
0.13 |
0.22 |
7 |
A' |
1074 |
1041 |
18.69 |
5.98 |
0.28 |
0.44 |
8 |
A" |
1168 |
1132 |
11.21 |
0.34 |
0.75 |
0.86 |
9 |
A" |
821 |
796 |
152.68 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8840.3 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8568.0 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.