Vibrational Frequencies calculated at CISD/daug-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' |
3618 |
3618 |
0.59 |
|
|
|
| 2 |
A' |
3155 |
3155 |
31.62 |
|
|
|
| 3 |
A' |
3076 |
3076 |
70.46 |
|
|
|
| 4 |
A' |
1713 |
1713 |
22.49 |
|
|
|
| 5 |
A' |
1554 |
1554 |
5.93 |
|
|
|
| 6 |
A' |
1510 |
1510 |
2.02 |
|
|
|
| 7 |
A' |
1213 |
1213 |
8.15 |
|
|
|
| 8 |
A' |
1106 |
1106 |
14.82 |
|
|
|
| 9 |
A' |
867 |
867 |
138.81 |
|
|
|
| 10 |
A" |
3698 |
3698 |
3.59 |
|
|
|
| 11 |
A" |
3191 |
3191 |
27.66 |
|
|
|
| 12 |
A" |
1573 |
1573 |
4.16 |
|
|
|
| 13 |
A" |
1392 |
1392 |
0.02 |
|
|
|
| 14 |
A" |
1000 |
1000 |
0.00 |
|
|
|
| 15 |
A" |
299 |
299 |
32.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14482.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14482.8 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.