Vibrational Frequencies calculated at CCD/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' |
3456 |
3334 |
1.64 |
|
|
|
| 2 |
A' |
3184 |
3071 |
25.21 |
|
|
|
| 3 |
A' |
3078 |
2969 |
35.66 |
|
|
|
| 4 |
A' |
1706 |
1646 |
13.12 |
|
|
|
| 5 |
A' |
1491 |
1438 |
4.86 |
|
|
|
| 6 |
A' |
1386 |
1336 |
34.71 |
|
|
|
| 7 |
A' |
1077 |
1039 |
31.92 |
|
|
|
| 8 |
A" |
1161 |
1119 |
45.23 |
|
|
|
| 9 |
A" |
1087 |
1048 |
14.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8812.6 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 8499.8 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.