Vibrational Frequencies calculated at CCSD/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' |
3657 |
3457 |
22.27 |
|
|
|
| 2 |
A' |
3521 |
3329 |
0.11 |
|
|
|
| 3 |
A' |
2968 |
2806 |
102.30 |
|
|
|
| 4 |
A' |
1715 |
1621 |
19.60 |
|
|
|
| 5 |
A' |
1450 |
1371 |
18.91 |
|
|
|
| 6 |
A' |
1428 |
1350 |
13.37 |
|
|
|
| 7 |
A' |
1081 |
1022 |
18.81 |
|
|
|
| 8 |
A" |
1171 |
1107 |
10.42 |
|
|
|
| 9 |
A" |
797 |
753 |
161.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8892.9 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 8408.2 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.