Vibrational Frequencies calculated at MP3/cc-pV(T+d)Z
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1' |
853 |
853 |
0.00 |
|
|
|
| 2 |
A1' |
679 |
679 |
0.00 |
|
|
|
| 3 |
A2" |
1002 |
1002 |
428.11 |
|
|
|
| 4 |
A2" |
594 |
594 |
63.19 |
|
|
|
| 5 |
E' |
1070 |
1070 |
290.51 |
|
|
|
| 5 |
E' |
1070 |
1070 |
290.51 |
|
|
|
| 6 |
E' |
550 |
550 |
45.99 |
|
|
|
| 6 |
E' |
550 |
550 |
45.99 |
|
|
|
| 7 |
E' |
179 |
179 |
0.13 |
|
|
|
| 7 |
E' |
179 |
179 |
0.13 |
|
|
|
| 8 |
E" |
528 |
528 |
0.00 |
|
|
|
| 8 |
E" |
528 |
528 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3889.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3889.3 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.