Vibrational Frequencies calculated at MP2/CEP-121G
| 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' |
3606 |
3519 |
20.27 |
74.87 |
0.68 |
0.81 |
| 2 |
A' |
3422 |
3340 |
0.83 |
211.64 |
0.25 |
0.39 |
| 3 |
A' |
2829 |
2761 |
176.03 |
180.95 |
0.47 |
0.64 |
| 4 |
A' |
1770 |
1728 |
19.53 |
15.30 |
0.47 |
0.64 |
| 5 |
A' |
1446 |
1411 |
42.72 |
10.77 |
0.75 |
0.85 |
| 6 |
A' |
1339 |
1307 |
26.64 |
16.23 |
0.16 |
0.27 |
| 7 |
A' |
1095 |
1068 |
19.71 |
7.36 |
0.63 |
0.77 |
| 8 |
A" |
1167 |
1139 |
18.21 |
2.00 |
0.75 |
0.86 |
| 9 |
A" |
944 |
921 |
266.13 |
0.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8808.1 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8596.7 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.