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 |
4096 |
3859 |
65.74 |
64.45 |
0.31 |
0.48 |
2 |
A |
3349 |
3155 |
63.85 |
65.50 |
0.47 |
0.64 |
3 |
A |
3251 |
3063 |
84.82 |
92.56 |
0.16 |
0.27 |
4 |
A |
1705 |
1606 |
7.31 |
8.99 |
0.73 |
0.84 |
5 |
A |
1620 |
1526 |
78.95 |
5.42 |
0.75 |
0.86 |
6 |
A |
1526 |
1438 |
32.80 |
6.54 |
0.75 |
0.85 |
7 |
A |
1394 |
1313 |
13.20 |
7.45 |
0.74 |
0.85 |
8 |
A |
1268 |
1194 |
196.05 |
4.71 |
0.38 |
0.55 |
9 |
A |
1198 |
1128 |
145.64 |
3.17 |
0.34 |
0.51 |
10 |
A |
1142 |
1076 |
86.82 |
2.41 |
0.54 |
0.70 |
11 |
A |
592 |
558 |
46.88 |
1.48 |
0.65 |
0.79 |
12 |
A |
394 |
371 |
148.00 |
3.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10766.0 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 10143.7 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.