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 |
A' |
3730 |
3515 |
0.90 |
99.19 |
0.13 |
0.23 |
| 2 |
A' |
3246 |
3058 |
58.12 |
90.17 |
0.29 |
0.45 |
| 3 |
A' |
3157 |
2975 |
99.72 |
116.06 |
0.17 |
0.30 |
| 4 |
A' |
1841 |
1734 |
29.42 |
7.91 |
0.73 |
0.84 |
| 5 |
A' |
1648 |
1553 |
6.67 |
20.94 |
0.73 |
0.85 |
| 6 |
A' |
1608 |
1515 |
3.67 |
6.10 |
0.71 |
0.83 |
| 7 |
A' |
1290 |
1215 |
19.38 |
4.39 |
0.47 |
0.64 |
| 8 |
A' |
1149 |
1082 |
17.81 |
11.72 |
0.33 |
0.50 |
| 9 |
A' |
947 |
893 |
184.30 |
4.84 |
0.51 |
0.67 |
| 10 |
A" |
3813 |
3593 |
0.16 |
66.85 |
0.75 |
0.86 |
| 11 |
A" |
3282 |
3092 |
51.24 |
77.30 |
0.75 |
0.86 |
| 12 |
A" |
1665 |
1569 |
1.18 |
21.08 |
0.75 |
0.86 |
| 13 |
A" |
1480 |
1394 |
0.07 |
4.13 |
0.75 |
0.86 |
| 14 |
A" |
1052 |
991 |
0.06 |
0.52 |
0.75 |
0.86 |
| 15 |
A" |
341 |
322 |
47.96 |
2.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15124.4 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 14250.2 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.