Vibrational Frequencies calculated at CCD/TZVP
| 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' |
3651 |
3461 |
23.36 |
|
|
|
| 2 |
A' |
3515 |
3332 |
0.12 |
|
|
|
| 3 |
A' |
2973 |
2818 |
121.21 |
|
|
|
| 4 |
A' |
1736 |
1646 |
25.64 |
|
|
|
| 5 |
A' |
1465 |
1388 |
24.35 |
|
|
|
| 6 |
A' |
1446 |
1371 |
25.44 |
|
|
|
| 7 |
A' |
1098 |
1041 |
14.91 |
|
|
|
| 8 |
A" |
1179 |
1118 |
9.23 |
|
|
|
| 9 |
A" |
818 |
775 |
185.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8939.7 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8474.8 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.