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' |
3442 |
3059 |
63.73 |
|
|
|
| 2 |
A' |
3370 |
2995 |
0.73 |
|
|
|
| 3 |
A' |
2111 |
1876 |
156.79 |
|
|
|
| 4 |
A' |
1593 |
1416 |
1.28 |
|
|
|
| 5 |
A' |
1232 |
1095 |
11.53 |
|
|
|
| 6 |
A' |
824 |
732 |
507.35 |
|
|
|
| 7 |
A' |
542 |
481 |
60.86 |
|
|
|
| 8 |
A' |
431 |
383 |
27.34 |
|
|
|
| 9 |
A" |
3625 |
3223 |
0.67 |
|
|
|
| 10 |
A" |
1212 |
1077 |
8.37 |
|
|
|
| 11 |
A" |
1033 |
918 |
0.73 |
|
|
|
| 12 |
A" |
375 |
333 |
2.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9893.2 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8794.1 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.