Vibrational Frequencies calculated at MP2/6-31G
| 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 |
3195 |
3057 |
27.62 |
79.69 |
0.38 |
0.55 |
| 2 |
A1 |
3029 |
2898 |
46.23 |
205.60 |
0.04 |
0.07 |
| 3 |
A1 |
1583 |
1515 |
0.16 |
30.18 |
0.75 |
0.86 |
| 4 |
A1 |
1531 |
1465 |
0.21 |
9.71 |
0.67 |
0.80 |
| 5 |
A1 |
1261 |
1206 |
0.11 |
8.63 |
0.66 |
0.80 |
| 6 |
A1 |
858 |
821 |
21.49 |
13.84 |
0.32 |
0.48 |
| 7 |
A1 |
399 |
382 |
4.15 |
0.44 |
0.05 |
0.09 |
| 8 |
A2 |
3095 |
2961 |
0.00 |
11.24 |
0.75 |
0.86 |
| 9 |
A2 |
1554 |
1487 |
0.00 |
44.50 |
0.75 |
0.86 |
| 10 |
A2 |
1161 |
1111 |
0.00 |
15.61 |
0.75 |
0.86 |
| 11 |
A2 |
208 |
199 |
0.00 |
0.21 |
0.75 |
0.86 |
| 12 |
B1 |
3092 |
2959 |
138.31 |
89.73 |
0.75 |
0.86 |
| 13 |
B1 |
1562 |
1494 |
11.40 |
1.22 |
0.75 |
0.86 |
| 14 |
B1 |
1191 |
1139 |
5.54 |
5.43 |
0.75 |
0.86 |
| 15 |
B1 |
232 |
222 |
9.33 |
0.01 |
0.75 |
0.86 |
| 16 |
B2 |
3193 |
3055 |
23.30 |
72.36 |
0.75 |
0.86 |
| 17 |
B2 |
3024 |
2894 |
39.90 |
0.30 |
0.75 |
0.86 |
| 18 |
B2 |
1571 |
1503 |
10.83 |
4.01 |
0.75 |
0.86 |
| 19 |
B2 |
1500 |
1435 |
8.46 |
9.12 |
0.75 |
0.86 |
| 20 |
B2 |
1170 |
1119 |
38.87 |
1.57 |
0.75 |
0.86 |
| 21 |
B2 |
1067 |
1020 |
56.13 |
6.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17737.0 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 16970.7 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.