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' |
3841 |
3700 |
143.64 |
|
|
|
| 2 |
A' |
3174 |
3058 |
4.98 |
|
|
|
| 3 |
A' |
1764 |
1700 |
368.60 |
|
|
|
| 4 |
A' |
1364 |
1314 |
1.08 |
|
|
|
| 5 |
A' |
1047 |
1009 |
151.26 |
|
|
|
| 6 |
A' |
917 |
883 |
19.08 |
|
|
|
| 7 |
A' |
648 |
624 |
70.00 |
|
|
|
| 8 |
A' |
354 |
341 |
14.40 |
|
|
|
| 9 |
A" |
3263 |
3144 |
0.06 |
|
|
|
| 10 |
A" |
802 |
773 |
28.25 |
|
|
|
| 11 |
A" |
606 |
583 |
81.85 |
|
|
|
| 12 |
A" |
329 |
317 |
2.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9054.1 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 8722.7 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.