Vibrational Frequencies calculated at MP3/6-31G*
| 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' |
3534 |
3317 |
0.79 |
|
|
|
| 2 |
A' |
3149 |
2956 |
38.74 |
|
|
|
| 3 |
A' |
3054 |
2867 |
71.94 |
|
|
|
| 4 |
A' |
1741 |
1634 |
27.36 |
|
|
|
| 5 |
A' |
1560 |
1465 |
6.56 |
|
|
|
| 6 |
A' |
1516 |
1423 |
1.63 |
|
|
|
| 7 |
A' |
1225 |
1150 |
12.92 |
|
|
|
| 8 |
A' |
1104 |
1036 |
7.39 |
|
|
|
| 9 |
A' |
919 |
862 |
167.23 |
|
|
|
| 10 |
A" |
3620 |
3398 |
0.04 |
|
|
|
| 11 |
A" |
3190 |
2994 |
30.55 |
|
|
|
| 12 |
A" |
1577 |
1480 |
2.23 |
|
|
|
| 13 |
A" |
1401 |
1315 |
0.06 |
|
|
|
| 14 |
A" |
1001 |
940 |
0.00 |
|
|
|
| 15 |
A" |
338 |
317 |
47.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14464.6 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 13576.5 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.