Vibrational Frequencies calculated at HF/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 |
3307 |
3115 |
10.01 |
189.19 |
0.11 |
0.19 |
| 2 |
A1 |
1705 |
1606 |
5.52 |
2.67 |
0.46 |
0.63 |
| 3 |
A1 |
1425 |
1343 |
15.96 |
27.60 |
0.17 |
0.29 |
| 4 |
A1 |
1309 |
1233 |
4.93 |
3.26 |
0.29 |
0.44 |
| 5 |
A1 |
991 |
934 |
84.50 |
13.00 |
0.74 |
0.85 |
| 6 |
A2 |
3377 |
3182 |
0.00 |
107.56 |
0.75 |
0.86 |
| 7 |
A2 |
1293 |
1218 |
0.00 |
4.13 |
0.75 |
0.86 |
| 8 |
A2 |
1154 |
1087 |
0.00 |
0.13 |
0.75 |
0.86 |
| 9 |
B1 |
3394 |
3198 |
68.43 |
11.72 |
0.75 |
0.86 |
| 10 |
B1 |
1289 |
1215 |
7.33 |
13.69 |
0.75 |
0.86 |
| 11 |
B1 |
886 |
835 |
0.03 |
6.84 |
0.75 |
0.86 |
| 12 |
B2 |
3293 |
3103 |
49.36 |
7.57 |
0.75 |
0.86 |
| 13 |
B2 |
1652 |
1556 |
1.79 |
5.45 |
0.75 |
0.86 |
| 14 |
B2 |
1292 |
1218 |
0.20 |
2.50 |
0.75 |
0.86 |
| 15 |
B2 |
976 |
919 |
11.23 |
9.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13671.0 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 12880.8 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.