Vibrational Frequencies calculated at MP2/TZVP
| 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 |
3198 |
3031 |
23.41 |
88.68 |
0.36 |
0.53 |
| 2 |
A1 |
3039 |
2881 |
60.08 |
266.64 |
0.03 |
0.05 |
| 3 |
A1 |
1553 |
1472 |
0.52 |
9.70 |
0.75 |
0.86 |
| 4 |
A1 |
1521 |
1442 |
0.67 |
9.80 |
0.75 |
0.86 |
| 5 |
A1 |
1296 |
1229 |
5.56 |
3.34 |
0.62 |
0.76 |
| 6 |
A1 |
968 |
917 |
38.63 |
8.51 |
0.42 |
0.59 |
| 7 |
A1 |
427 |
405 |
1.90 |
0.49 |
0.04 |
0.08 |
| 8 |
A2 |
3102 |
2940 |
0.00 |
13.13 |
0.75 |
0.86 |
| 9 |
A2 |
1499 |
1421 |
0.00 |
27.82 |
0.75 |
0.86 |
| 10 |
A2 |
1180 |
1119 |
0.00 |
9.10 |
0.75 |
0.86 |
| 11 |
A2 |
201 |
190 |
0.00 |
0.62 |
0.75 |
0.86 |
| 12 |
B1 |
3096 |
2934 |
125.21 |
96.89 |
0.75 |
0.86 |
| 13 |
B1 |
1510 |
1432 |
10.99 |
0.05 |
0.75 |
0.86 |
| 14 |
B1 |
1223 |
1159 |
8.73 |
2.15 |
0.75 |
0.86 |
| 15 |
B1 |
267 |
253 |
6.75 |
0.12 |
0.75 |
0.86 |
| 16 |
B2 |
3197 |
3031 |
27.95 |
66.62 |
0.75 |
0.86 |
| 17 |
B2 |
3030 |
2872 |
49.90 |
0.17 |
0.75 |
0.86 |
| 18 |
B2 |
1526 |
1446 |
11.75 |
2.55 |
0.75 |
0.86 |
| 19 |
B2 |
1497 |
1419 |
5.51 |
4.73 |
0.75 |
0.86 |
| 20 |
B2 |
1227 |
1163 |
99.25 |
0.03 |
0.75 |
0.86 |
| 21 |
B2 |
1146 |
1087 |
35.83 |
5.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17850.9 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 16920.8 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.