Vibrational Frequencies calculated at CCSD/6-311+G(3df,2p)
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' |
3646 |
3439 |
31.56 |
|
|
|
2 |
A' |
3508 |
3309 |
0.03 |
|
|
|
3 |
A' |
2953 |
2785 |
94.28 |
|
|
|
4 |
A' |
1716 |
1618 |
26.48 |
|
|
|
5 |
A' |
1448 |
1365 |
22.08 |
|
|
|
6 |
A' |
1417 |
1336 |
16.85 |
|
|
|
7 |
A' |
1084 |
1022 |
18.53 |
|
|
|
8 |
A" |
1159 |
1093 |
10.61 |
|
|
|
9 |
A" |
799 |
753 |
155.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8864.4 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 8360.0 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.