Vibrational Frequencies calculated at CCD/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' |
3885 |
3717 |
83.62 |
|
|
|
| 2 |
A' |
3287 |
3145 |
5.17 |
|
|
|
| 3 |
A' |
3156 |
3019 |
3.17 |
|
|
|
| 4 |
A' |
1742 |
1666 |
1.23 |
|
|
|
| 5 |
A' |
1470 |
1407 |
21.97 |
|
|
|
| 6 |
A' |
1382 |
1322 |
67.24 |
|
|
|
| 7 |
A' |
1201 |
1149 |
11.54 |
|
|
|
| 8 |
A' |
966 |
924 |
87.11 |
|
|
|
| 9 |
A' |
539 |
515 |
5.97 |
|
|
|
| 10 |
A" |
978 |
936 |
31.87 |
|
|
|
| 11 |
A" |
804 |
769 |
3.26 |
|
|
|
| 12 |
A" |
408 |
390 |
131.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9908.9 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9479.9 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.