Vibrational Frequencies calculated at MP3/TZVP
| 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' |
3223 |
3014 |
2.68 |
|
|
|
| 2 |
A' |
3147 |
2943 |
8.31 |
|
|
|
| 3 |
A' |
1993 |
1864 |
345.40 |
|
|
|
| 4 |
A' |
1550 |
1450 |
1.49 |
|
|
|
| 5 |
A' |
1254 |
1173 |
15.07 |
|
|
|
| 6 |
A' |
884 |
826 |
518.34 |
|
|
|
| 7 |
A' |
714 |
668 |
83.49 |
|
|
|
| 8 |
A' |
473 |
442 |
33.40 |
|
|
|
| 9 |
A" |
3337 |
3121 |
2.31 |
|
|
|
| 10 |
A" |
1177 |
1101 |
9.52 |
|
|
|
| 11 |
A" |
995 |
930 |
8.25 |
|
|
|
| 12 |
A" |
339 |
317 |
5.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9542.6 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8924.2 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.