Vibrational Frequencies calculated at CCSD=FULL/6-31G*
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' |
3772 |
3583 |
27.74 |
|
|
|
2 |
A' |
3440 |
3267 |
2.12 |
|
|
|
3 |
A' |
1730 |
1643 |
20.95 |
|
|
|
4 |
A' |
1464 |
1390 |
21.93 |
|
|
|
5 |
A' |
1216 |
1155 |
155.30 |
|
|
|
6 |
A' |
964 |
916 |
9.41 |
|
|
|
7 |
A" |
3534 |
3357 |
1.08 |
|
|
|
8 |
A" |
1360 |
1292 |
0.00 |
|
|
|
9 |
A" |
414 |
393 |
206.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8946.3 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 8497.2 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.