Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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' |
3565 |
3384 |
0.12 |
101.36 |
0.09 |
0.17 |
| 2 |
A' |
3137 |
2979 |
29.62 |
86.03 |
0.30 |
0.46 |
| 3 |
A' |
3055 |
2900 |
70.56 |
138.36 |
0.10 |
0.18 |
| 4 |
A' |
1671 |
1586 |
20.53 |
4.82 |
0.69 |
0.81 |
| 5 |
A' |
1532 |
1454 |
6.08 |
9.94 |
0.68 |
0.81 |
| 6 |
A' |
1476 |
1401 |
1.65 |
2.18 |
0.53 |
0.69 |
| 7 |
A' |
1195 |
1135 |
7.09 |
1.52 |
0.46 |
0.63 |
| 8 |
A' |
1096 |
1040 |
9.54 |
8.91 |
0.22 |
0.37 |
| 9 |
A' |
864 |
820 |
149.00 |
1.83 |
0.52 |
0.68 |
| 10 |
A" |
3654 |
3469 |
2.56 |
49.37 |
0.75 |
0.86 |
| 11 |
A" |
3171 |
3011 |
23.69 |
58.52 |
0.75 |
0.86 |
| 12 |
A" |
1553 |
1474 |
3.52 |
9.62 |
0.75 |
0.86 |
| 13 |
A" |
1363 |
1294 |
0.14 |
1.15 |
0.75 |
0.86 |
| 14 |
A" |
985 |
935 |
0.00 |
0.06 |
0.75 |
0.86 |
| 15 |
A" |
318 |
302 |
34.28 |
0.72 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14316.3 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 13591.9 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.