Vibrational Frequencies calculated at CCD/6-31G
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' |
3138 |
3011 |
15.79 |
|
|
|
2 |
A' |
1534 |
1472 |
1.02 |
|
|
|
3 |
A' |
1393 |
1336 |
43.75 |
|
|
|
4 |
A' |
1053 |
1010 |
108.63 |
|
|
|
5 |
A' |
688 |
661 |
70.00 |
|
|
|
6 |
A' |
350 |
335 |
2.72 |
|
|
|
7 |
A" |
3230 |
3099 |
10.76 |
|
|
|
8 |
A" |
1232 |
1183 |
2.47 |
|
|
|
9 |
A" |
993 |
953 |
0.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6805.0 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 6529.4 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.