Vibrational Frequencies calculated at B1B95/6-31G**
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' |
3205 |
3060 |
13.07 |
|
|
|
2 |
A' |
3083 |
2943 |
5.09 |
|
|
|
3 |
A' |
3075 |
2936 |
75.97 |
|
|
|
4 |
A' |
1859 |
1775 |
269.92 |
|
|
|
5 |
A' |
1506 |
1438 |
10.03 |
|
|
|
6 |
A' |
1476 |
1409 |
5.07 |
|
|
|
7 |
A' |
1407 |
1343 |
1.91 |
|
|
|
8 |
A' |
1266 |
1209 |
265.09 |
|
|
|
9 |
A' |
1197 |
1143 |
36.37 |
|
|
|
10 |
A' |
975 |
931 |
22.52 |
|
|
|
11 |
A' |
787 |
751 |
9.06 |
|
|
|
12 |
A' |
314 |
299 |
15.18 |
|
|
|
13 |
A" |
3166 |
3023 |
18.04 |
|
|
|
14 |
A" |
1497 |
1429 |
8.16 |
|
|
|
15 |
A" |
1180 |
1127 |
0.85 |
|
|
|
16 |
A" |
1042 |
995 |
0.32 |
|
|
|
17 |
A" |
356 |
340 |
26.08 |
|
|
|
18 |
A" |
165 |
158 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13777.2 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 13154.5 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 B1B95/6-31G**
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