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 |
3879 |
3683 |
55.93 |
58.72 |
0.24 |
0.39 |
| 2 |
A |
3199 |
3037 |
30.59 |
59.12 |
0.46 |
0.63 |
| 3 |
A |
3116 |
2958 |
56.09 |
99.74 |
0.11 |
0.20 |
| 4 |
A |
1573 |
1494 |
1.65 |
4.65 |
0.73 |
0.84 |
| 5 |
A |
1480 |
1405 |
27.33 |
2.55 |
0.74 |
0.85 |
| 6 |
A |
1422 |
1350 |
17.26 |
3.59 |
0.75 |
0.85 |
| 7 |
A |
1302 |
1236 |
8.06 |
3.93 |
0.69 |
0.82 |
| 8 |
A |
1170 |
1111 |
141.26 |
3.45 |
0.22 |
0.36 |
| 9 |
A |
1094 |
1038 |
146.58 |
1.69 |
0.35 |
0.52 |
| 10 |
A |
1052 |
999 |
88.37 |
2.48 |
0.55 |
0.71 |
| 11 |
A |
553 |
525 |
27.81 |
1.67 |
0.57 |
0.72 |
| 12 |
A |
398 |
377 |
113.73 |
2.97 |
0.75 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 10117.9 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 9606.0 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.