Vibrational Frequencies calculated at QCISD/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3089 |
2958 |
30.57 |
|
|
|
| 2 |
A1 |
1537 |
1472 |
5.56 |
|
|
|
| 3 |
A1 |
1085 |
1039 |
11.01 |
|
|
|
| 4 |
B1 |
1025 |
981 |
55.48 |
|
|
|
| 5 |
B2 |
3179 |
3043 |
11.59 |
|
|
|
| 6 |
B2 |
1040 |
996 |
9.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5477.4 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 5244.1 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.