Vibrational Frequencies calculated at MP3/cc-pVDZ
| 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' |
3899 |
3696 |
149.25 |
|
|
|
| 2 |
A' |
3218 |
3051 |
5.93 |
|
|
|
| 3 |
A' |
1810 |
1715 |
335.23 |
|
|
|
| 4 |
A' |
1363 |
1292 |
1.12 |
|
|
|
| 5 |
A' |
1072 |
1016 |
151.87 |
|
|
|
| 6 |
A' |
941 |
892 |
16.36 |
|
|
|
| 7 |
A' |
634 |
601 |
70.44 |
|
|
|
| 8 |
A' |
351 |
333 |
13.52 |
|
|
|
| 9 |
A" |
3311 |
3138 |
0.10 |
|
|
|
| 10 |
A" |
803 |
761 |
40.37 |
|
|
|
| 11 |
A" |
627 |
595 |
82.56 |
|
|
|
| 12 |
A" |
322 |
305 |
1.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9175.1 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8697.1 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.