Vibrational Frequencies calculated at QCISD/TZVP
| 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' |
3629 |
3467 |
21.96 |
|
|
|
| 2 |
A' |
3483 |
3327 |
0.79 |
|
|
|
| 3 |
A' |
2955 |
2823 |
122.50 |
|
|
|
| 4 |
A' |
1727 |
1650 |
18.64 |
|
|
|
| 5 |
A' |
1445 |
1380 |
26.23 |
|
|
|
| 6 |
A' |
1428 |
1365 |
17.20 |
|
|
|
| 7 |
A' |
1090 |
1042 |
16.29 |
|
|
|
| 8 |
A" |
1166 |
1114 |
9.80 |
|
|
|
| 9 |
A" |
807 |
771 |
181.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8865.4 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 8469.2 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.