Vibrational Frequencies calculated at QCISD/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' |
3176 |
3047 |
1.86 |
|
|
|
| 2 |
A' |
3089 |
2964 |
29.06 |
|
|
|
| 3 |
A' |
1975 |
1894 |
180.01 |
|
|
|
| 4 |
A' |
1507 |
1446 |
0.36 |
|
|
|
| 5 |
A' |
1211 |
1161 |
14.52 |
|
|
|
| 6 |
A' |
945 |
907 |
353.61 |
|
|
|
| 7 |
A' |
736 |
706 |
69.05 |
|
|
|
| 8 |
A' |
464 |
445 |
23.56 |
|
|
|
| 9 |
A" |
3294 |
3160 |
2.61 |
|
|
|
| 10 |
A" |
1146 |
1099 |
8.70 |
|
|
|
| 11 |
A" |
953 |
915 |
9.72 |
|
|
|
| 12 |
A" |
319 |
306 |
3.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9406.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9024.8 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.