Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVTZ
| 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' |
3946 |
3946 |
95.65 |
|
|
|
| 2 |
A' |
3284 |
3284 |
1.92 |
|
|
|
| 3 |
A' |
3179 |
3179 |
3.64 |
|
|
|
| 4 |
A' |
1767 |
1767 |
3.03 |
|
|
|
| 5 |
A' |
1486 |
1486 |
19.33 |
|
|
|
| 6 |
A' |
1390 |
1390 |
75.11 |
|
|
|
| 7 |
A' |
1209 |
1209 |
11.80 |
|
|
|
| 8 |
A' |
979 |
979 |
103.39 |
|
|
|
| 9 |
A' |
547 |
547 |
6.60 |
|
|
|
| 10 |
A" |
1004 |
1004 |
32.93 |
|
|
|
| 11 |
A" |
817 |
817 |
4.44 |
|
|
|
| 12 |
A" |
421 |
421 |
130.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10014.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10014.7 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.