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' |
3308 |
3124 |
3.66 |
|
|
|
| 2 |
A' |
3195 |
3017 |
2.16 |
|
|
|
| 3 |
A' |
3027 |
2859 |
80.33 |
|
|
|
| 4 |
A' |
1595 |
1506 |
24.48 |
|
|
|
| 5 |
A' |
1508 |
1424 |
11.59 |
|
|
|
| 6 |
A' |
1434 |
1354 |
6.88 |
|
|
|
| 7 |
A' |
1179 |
1114 |
28.10 |
|
|
|
| 8 |
A' |
995 |
939 |
2.25 |
|
|
|
| 9 |
A' |
510 |
481 |
13.13 |
|
|
|
| 10 |
A" |
973 |
919 |
0.24 |
|
|
|
| 11 |
A" |
715 |
675 |
45.98 |
|
|
|
| 12 |
A" |
448 |
423 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9442.8 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 8916.8 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.