Vibrational Frequencies calculated at MP2=FULL/aug-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 |
A1 |
3178 |
3024 |
14.70 |
91.01 |
0.30 |
0.46 |
| 2 |
A1 |
3038 |
2891 |
57.55 |
316.96 |
0.01 |
0.03 |
| 3 |
A1 |
1542 |
1467 |
3.39 |
5.93 |
0.74 |
0.85 |
| 4 |
A1 |
1503 |
1430 |
0.06 |
1.37 |
0.74 |
0.85 |
| 5 |
A1 |
1281 |
1219 |
6.36 |
0.43 |
0.60 |
0.75 |
| 6 |
A1 |
965 |
918 |
36.18 |
8.92 |
0.23 |
0.38 |
| 7 |
A1 |
421 |
400 |
2.44 |
0.86 |
0.13 |
0.23 |
| 8 |
A2 |
3088 |
2938 |
0.00 |
13.93 |
0.75 |
0.86 |
| 9 |
A2 |
1517 |
1443 |
0.00 |
10.63 |
0.75 |
0.86 |
| 10 |
A2 |
1182 |
1125 |
0.00 |
1.29 |
0.75 |
0.86 |
| 11 |
A2 |
198 |
189 |
0.00 |
0.14 |
0.75 |
0.86 |
| 12 |
B1 |
3081 |
2931 |
97.98 |
90.37 |
0.75 |
0.86 |
| 13 |
B1 |
1528 |
1454 |
14.62 |
0.04 |
0.75 |
0.86 |
| 14 |
B1 |
1213 |
1154 |
6.92 |
0.02 |
0.75 |
0.86 |
| 15 |
B1 |
259 |
246 |
5.05 |
0.00 |
0.75 |
0.86 |
| 16 |
B2 |
3176 |
3022 |
23.65 |
56.61 |
0.75 |
0.86 |
| 17 |
B2 |
3033 |
2885 |
49.82 |
1.06 |
0.75 |
0.86 |
| 18 |
B2 |
1525 |
1451 |
10.74 |
0.91 |
0.75 |
0.86 |
| 19 |
B2 |
1471 |
1399 |
2.34 |
1.23 |
0.75 |
0.86 |
| 20 |
B2 |
1221 |
1161 |
104.99 |
0.70 |
0.75 |
0.86 |
| 21 |
B2 |
1139 |
1084 |
31.89 |
1.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17778.2 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 16914.2 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.