Vibrational Frequencies calculated at CISD/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' |
3954 |
3645 |
47.28 |
|
|
|
| 2 |
A' |
3537 |
3261 |
1.30 |
|
|
|
| 3 |
A' |
1719 |
1585 |
13.28 |
|
|
|
| 4 |
A' |
1464 |
1349 |
24.98 |
|
|
|
| 5 |
A' |
1209 |
1114 |
129.22 |
|
|
|
| 6 |
A' |
1010 |
931 |
9.99 |
|
|
|
| 7 |
A" |
3617 |
3334 |
0.07 |
|
|
|
| 8 |
A" |
1383 |
1275 |
0.19 |
|
|
|
| 9 |
A" |
394 |
363 |
181.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9143.0 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 8428.0 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.