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 |
3155 |
3019 |
28.45 |
96.75 |
0.12 |
0.21 |
| 2 |
A1 |
1595 |
1526 |
2.41 |
9.88 |
0.75 |
0.86 |
| 3 |
A1 |
1039 |
994 |
79.27 |
7.03 |
0.17 |
0.29 |
| 4 |
A1 |
467 |
447 |
9.67 |
2.90 |
0.72 |
0.84 |
| 5 |
A2 |
1258 |
1204 |
0.00 |
16.27 |
0.75 |
0.86 |
| 6 |
B1 |
3253 |
3112 |
40.26 |
39.83 |
0.75 |
0.86 |
| 7 |
B1 |
1157 |
1107 |
18.45 |
4.22 |
0.75 |
0.86 |
| 8 |
B2 |
1487 |
1423 |
30.29 |
5.73 |
0.75 |
0.86 |
| 9 |
B2 |
1066 |
1020 |
161.98 |
5.40 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7238.7 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 6926.0 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.