Vibrational Frequencies calculated at MP2=FULL/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' |
3160 |
3000 |
21.74 |
|
|
|
| 2 |
A' |
1542 |
1464 |
0.01 |
|
|
|
| 3 |
A' |
1406 |
1335 |
35.72 |
|
|
|
| 4 |
A' |
1121 |
1064 |
162.15 |
|
|
|
| 5 |
A' |
793 |
753 |
86.34 |
|
|
|
| 6 |
A' |
394 |
375 |
1.37 |
|
|
|
| 7 |
A" |
3226 |
3063 |
6.98 |
|
|
|
| 8 |
A" |
1290 |
1225 |
2.58 |
|
|
|
| 9 |
A" |
1032 |
979 |
0.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6981.9 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 6628.6 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.