Vibrational Frequencies calculated at CCSD/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' |
3771 |
3561 |
27.59 |
|
|
|
2 |
A' |
3438 |
3246 |
2.14 |
|
|
|
3 |
A' |
1728 |
1632 |
20.95 |
|
|
|
4 |
A' |
1463 |
1381 |
21.74 |
|
|
|
5 |
A' |
1216 |
1148 |
154.80 |
|
|
|
6 |
A' |
963 |
909 |
9.36 |
|
|
|
7 |
A" |
3532 |
3336 |
1.13 |
|
|
|
8 |
A" |
1358 |
1282 |
0.00 |
|
|
|
9 |
A" |
413 |
390 |
205.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8940.3 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 8442.3 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.