Vibrational Frequencies calculated at CCSD/cc-pVTZ
| 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' |
3523 |
3315 |
20.07 |
|
|
|
| 2 |
A' |
3203 |
3015 |
7.42 |
|
|
|
| 3 |
A' |
2123 |
1998 |
342.90 |
|
|
|
| 4 |
A' |
1466 |
1380 |
2.72 |
|
|
|
| 5 |
A' |
1160 |
1092 |
24.10 |
|
|
|
| 6 |
A' |
1069 |
1006 |
195.00 |
|
|
|
| 7 |
A' |
744 |
700 |
86.08 |
|
|
|
| 8 |
A' |
477 |
449 |
20.13 |
|
|
|
| 9 |
A" |
3298 |
3104 |
0.52 |
|
|
|
| 10 |
A" |
1019 |
959 |
0.14 |
|
|
|
| 11 |
A" |
926 |
872 |
49.32 |
|
|
|
| 12 |
A" |
416 |
392 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9711.5 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 9140.5 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.