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 |
A' |
3287 |
3069 |
0.75 |
|
|
|
2 |
A' |
3221 |
3007 |
2.44 |
|
|
|
3 |
A' |
3126 |
2918 |
2.42 |
|
|
|
4 |
A' |
1838 |
1716 |
2.84 |
|
|
|
5 |
A' |
1437 |
1341 |
9.08 |
|
|
|
6 |
A' |
1096 |
1023 |
9.23 |
|
|
|
7 |
A' |
743 |
694 |
19.24 |
|
|
|
8 |
A" |
1047 |
978 |
71.24 |
|
|
|
9 |
A" |
965 |
901 |
25.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8379.3 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 7823.8 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.