Vibrational Frequencies calculated at CCSD/aug-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' |
3617 |
3485 |
27.22 |
|
|
|
| 2 |
A' |
3471 |
3344 |
0.20 |
|
|
|
| 3 |
A' |
2928 |
2821 |
112.93 |
|
|
|
| 4 |
A' |
1706 |
1644 |
25.41 |
|
|
|
| 5 |
A' |
1424 |
1372 |
24.51 |
|
|
|
| 6 |
A' |
1399 |
1348 |
15.12 |
|
|
|
| 7 |
A' |
1074 |
1034 |
17.36 |
|
|
|
| 8 |
A" |
1141 |
1100 |
11.58 |
|
|
|
| 9 |
A" |
784 |
755 |
155.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8772.6 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 8451.5 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.