Vibrational Frequencies calculated at CCD/daug-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' |
3455 |
3455 |
1.52 |
|
|
|
| 2 |
A' |
3181 |
3181 |
25.58 |
|
|
|
| 3 |
A' |
3074 |
3074 |
36.00 |
|
|
|
| 4 |
A' |
1705 |
1705 |
13.38 |
|
|
|
| 5 |
A' |
1490 |
1490 |
4.75 |
|
|
|
| 6 |
A' |
1386 |
1386 |
34.41 |
|
|
|
| 7 |
A' |
1077 |
1077 |
31.89 |
|
|
|
| 8 |
A" |
1159 |
1159 |
44.78 |
|
|
|
| 9 |
A" |
1089 |
1089 |
13.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8808.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8808.3 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.