Vibrational Frequencies calculated at CCD/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3229 |
3015 |
26.84 |
|
|
|
2 |
A1 |
2261 |
2111 |
670.03 |
|
|
|
3 |
A1 |
1448 |
1352 |
13.72 |
|
|
|
4 |
A1 |
1184 |
1105 |
4.25 |
|
|
|
5 |
B1 |
618 |
577 |
70.59 |
|
|
|
6 |
B1 |
557 |
520 |
56.76 |
|
|
|
7 |
B2 |
3334 |
3113 |
7.23 |
|
|
|
8 |
B2 |
1015 |
948 |
3.81 |
|
|
|
9 |
B2 |
449 |
419 |
3.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7046.9 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 6579.7 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.