Vibrational Frequencies calculated at MP3=FULL/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' |
3932 |
3671 |
155.14 |
|
|
|
| 2 |
A' |
3225 |
3011 |
6.64 |
|
|
|
| 3 |
A' |
1825 |
1704 |
398.95 |
|
|
|
| 4 |
A' |
1391 |
1298 |
1.67 |
|
|
|
| 5 |
A' |
1041 |
972 |
167.55 |
|
|
|
| 6 |
A' |
958 |
895 |
12.13 |
|
|
|
| 7 |
A' |
606 |
566 |
90.12 |
|
|
|
| 8 |
A' |
358 |
334 |
17.71 |
|
|
|
| 9 |
A" |
3310 |
3091 |
0.07 |
|
|
|
| 10 |
A" |
797 |
745 |
54.81 |
|
|
|
| 11 |
A" |
616 |
575 |
96.33 |
|
|
|
| 12 |
A" |
333 |
311 |
1.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9195.5 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 8585.8 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.