Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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 |
3208 |
3013 |
11.77 |
192.51 |
0.10 |
0.18 |
| 2 |
A1 |
1589 |
1492 |
3.50 |
3.24 |
0.53 |
0.69 |
| 3 |
A1 |
1325 |
1245 |
8.92 |
28.36 |
0.12 |
0.21 |
| 4 |
A1 |
1185 |
1113 |
0.04 |
4.49 |
0.11 |
0.19 |
| 5 |
A1 |
906 |
851 |
74.22 |
11.04 |
0.74 |
0.85 |
| 6 |
A2 |
3301 |
3100 |
0.00 |
98.83 |
0.75 |
0.86 |
| 7 |
A2 |
1209 |
1136 |
0.00 |
2.70 |
0.75 |
0.86 |
| 8 |
A2 |
1066 |
1001 |
0.00 |
0.10 |
0.75 |
0.86 |
| 9 |
B1 |
3314 |
3112 |
33.01 |
20.39 |
0.75 |
0.86 |
| 10 |
B1 |
1182 |
1110 |
3.47 |
5.67 |
0.75 |
0.86 |
| 11 |
B1 |
842 |
791 |
0.14 |
3.97 |
0.75 |
0.86 |
| 12 |
B2 |
3200 |
3006 |
26.00 |
9.66 |
0.75 |
0.86 |
| 13 |
B2 |
1554 |
1460 |
0.25 |
5.79 |
0.75 |
0.86 |
| 14 |
B2 |
1182 |
1110 |
1.76 |
1.41 |
0.75 |
0.86 |
| 15 |
B2 |
854 |
802 |
8.03 |
5.24 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12957.8 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 12170.0 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.