Vibrational Frequencies calculated at B3PW91/3-21G*
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 |
3526 |
3383 |
0.64 |
|
|
|
2 |
A |
3243 |
3112 |
14.66 |
|
|
|
3 |
A |
3188 |
3059 |
3.18 |
|
|
|
4 |
A |
3157 |
3029 |
7.49 |
|
|
|
5 |
A |
3015 |
2893 |
55.22 |
|
|
|
6 |
A |
2969 |
2849 |
53.14 |
|
|
|
7 |
A |
1728 |
1657 |
2.25 |
|
|
|
8 |
A |
1564 |
1501 |
2.18 |
|
|
|
9 |
A |
1505 |
1444 |
9.09 |
|
|
|
10 |
A |
1453 |
1394 |
2.88 |
|
|
|
11 |
A |
1341 |
1287 |
0.23 |
|
|
|
12 |
A |
1288 |
1236 |
35.53 |
|
|
|
13 |
A |
1249 |
1199 |
32.65 |
|
|
|
14 |
A |
1161 |
1114 |
8.63 |
|
|
|
15 |
A |
1048 |
1005 |
9.81 |
|
|
|
16 |
A |
1033 |
991 |
45.31 |
|
|
|
17 |
A |
993 |
952 |
49.38 |
|
|
|
18 |
A |
973 |
934 |
53.65 |
|
|
|
19 |
A |
919 |
882 |
5.05 |
|
|
|
20 |
A |
638 |
613 |
5.99 |
|
|
|
21 |
A |
462 |
443 |
5.07 |
|
|
|
22 |
A |
311 |
298 |
12.24 |
|
|
|
23 |
A |
282 |
271 |
150.40 |
|
|
|
24 |
A |
104 |
100 |
1.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18575.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 17821.7 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.
Geometric Data calculated at B3PW91/3-21G*
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