Vibrational Frequencies calculated at MP2=FULL/STO-3G
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 |
3874 |
3444 |
16.80 |
|
|
|
2 |
A |
3324 |
2955 |
19.48 |
|
|
|
3 |
A |
1700 |
1512 |
1.95 |
|
|
|
4 |
A |
1620 |
1440 |
2.87 |
|
|
|
5 |
A |
1311 |
1165 |
0.23 |
|
|
|
6 |
A |
1103 |
980 |
23.42 |
|
|
|
7 |
A |
526 |
467 |
61.66 |
|
|
|
8 |
A |
402 |
357 |
22.43 |
|
|
|
9 |
B |
3878 |
3447 |
57.10 |
|
|
|
10 |
B |
3437 |
3055 |
9.61 |
|
|
|
11 |
B |
1646 |
1463 |
34.32 |
|
|
|
12 |
B |
1526 |
1356 |
22.75 |
|
|
|
13 |
B |
1218 |
1082 |
26.10 |
|
|
|
14 |
B |
1058 |
940 |
13.67 |
|
|
|
15 |
B |
378 |
336 |
101.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13498.8 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 11999.1 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 MP2=FULL/STO-3G
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