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' |
3632 |
3459 |
28.91 |
84.74 |
0.67 |
0.80 |
| 2 |
A' |
3472 |
3307 |
0.40 |
195.20 |
0.22 |
0.36 |
| 3 |
A' |
2977 |
2835 |
132.51 |
154.75 |
0.42 |
0.59 |
| 4 |
A' |
1681 |
1601 |
14.69 |
10.59 |
0.57 |
0.73 |
| 5 |
A' |
1464 |
1394 |
8.32 |
17.95 |
0.30 |
0.46 |
| 6 |
A' |
1402 |
1336 |
17.68 |
5.67 |
0.54 |
0.70 |
| 7 |
A' |
1068 |
1017 |
18.65 |
5.24 |
0.54 |
0.70 |
| 8 |
A" |
1186 |
1130 |
11.61 |
1.14 |
0.75 |
0.86 |
| 9 |
A" |
793 |
755 |
158.11 |
0.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8836.8 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 8417.0 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.