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 |
4123 |
3885 |
75.89 |
47.06 |
0.31 |
0.47 |
| 2 |
A |
3907 |
3681 |
24.58 |
54.04 |
0.75 |
0.86 |
| 3 |
A |
3799 |
3579 |
27.30 |
99.97 |
0.14 |
0.24 |
| 4 |
A |
3430 |
3232 |
17.65 |
52.28 |
0.73 |
0.85 |
| 5 |
A |
3349 |
3155 |
0.87 |
84.08 |
0.15 |
0.25 |
| 6 |
A |
1887 |
1778 |
438.51 |
18.49 |
0.18 |
0.30 |
| 7 |
A |
1817 |
1712 |
81.55 |
4.06 |
0.72 |
0.84 |
| 8 |
A |
1600 |
1508 |
14.76 |
6.69 |
0.61 |
0.75 |
| 9 |
A |
1564 |
1474 |
72.48 |
0.80 |
0.69 |
0.81 |
| 10 |
A |
1342 |
1264 |
126.03 |
12.08 |
0.53 |
0.69 |
| 11 |
A |
1238 |
1167 |
74.72 |
3.64 |
0.55 |
0.71 |
| 12 |
A |
1075 |
1013 |
4.53 |
1.69 |
0.56 |
0.72 |
| 13 |
A |
1011 |
953 |
32.10 |
15.27 |
0.15 |
0.26 |
| 14 |
A |
843 |
794 |
252.87 |
7.86 |
0.66 |
0.79 |
| 15 |
A |
782 |
737 |
80.80 |
4.09 |
0.30 |
0.46 |
| 16 |
A |
752 |
708 |
5.27 |
7.37 |
0.75 |
0.86 |
| 17 |
A |
639 |
602 |
200.98 |
2.14 |
0.67 |
0.80 |
| 18 |
A |
554 |
522 |
14.02 |
1.31 |
0.58 |
0.73 |
| 19 |
A |
494 |
466 |
18.23 |
2.05 |
0.71 |
0.83 |
| 20 |
A |
429 |
404 |
111.07 |
1.22 |
0.71 |
0.83 |
| 21 |
A |
253 |
238 |
61.92 |
1.06 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 17443.1 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 16434.9 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.