Vibrational Frequencies calculated at CCSD=FULL/6-31G(2df,p)
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' |
3911 |
3682 |
140.05 |
|
|
|
2 |
A' |
3223 |
3035 |
8.19 |
|
|
|
3 |
A' |
1852 |
1743 |
316.15 |
|
|
|
4 |
A' |
1385 |
1304 |
2.67 |
|
|
|
5 |
A' |
1037 |
977 |
159.69 |
|
|
|
6 |
A' |
960 |
904 |
19.21 |
|
|
|
7 |
A' |
671 |
631 |
76.50 |
|
|
|
8 |
A' |
395 |
372 |
15.83 |
|
|
|
9 |
A" |
3303 |
3110 |
0.13 |
|
|
|
10 |
A" |
797 |
751 |
44.88 |
|
|
|
11 |
A" |
636 |
599 |
80.55 |
|
|
|
12 |
A" |
346 |
326 |
0.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9256.9 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 8716.3 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.