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' |
3205 |
3038 |
2.55 |
|
|
|
| 2 |
A' |
3121 |
2958 |
13.22 |
|
|
|
| 3 |
A' |
1995 |
1891 |
295.07 |
|
|
|
| 4 |
A' |
1522 |
1443 |
0.22 |
|
|
|
| 5 |
A' |
1242 |
1177 |
15.38 |
|
|
|
| 6 |
A' |
896 |
850 |
441.79 |
|
|
|
| 7 |
A' |
733 |
694 |
75.34 |
|
|
|
| 8 |
A' |
479 |
454 |
38.94 |
|
|
|
| 9 |
A" |
3325 |
3152 |
2.04 |
|
|
|
| 10 |
A" |
1158 |
1097 |
8.90 |
|
|
|
| 11 |
A" |
980 |
929 |
10.49 |
|
|
|
| 12 |
A" |
338 |
321 |
2.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9496.4 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 9001.7 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.