Vibrational Frequencies calculated at QCISD/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' |
3856 |
3699 |
83.48 |
|
|
|
| 2 |
A' |
3279 |
3146 |
5.26 |
|
|
|
| 3 |
A' |
3146 |
3018 |
4.24 |
|
|
|
| 4 |
A' |
1721 |
1651 |
0.56 |
|
|
|
| 5 |
A' |
1460 |
1401 |
20.41 |
|
|
|
| 6 |
A' |
1370 |
1314 |
66.98 |
|
|
|
| 7 |
A' |
1189 |
1141 |
12.00 |
|
|
|
| 8 |
A' |
944 |
906 |
91.49 |
|
|
|
| 9 |
A' |
533 |
512 |
5.93 |
|
|
|
| 10 |
A" |
969 |
930 |
30.27 |
|
|
|
| 11 |
A" |
797 |
765 |
4.11 |
|
|
|
| 12 |
A" |
410 |
393 |
128.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9835.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9436.6 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.