Vibrational Frequencies calculated at QCISD/cc-pV(T+d)Z
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' |
3252 |
3104 |
0.81 |
|
|
|
2 |
A' |
3158 |
3015 |
4.49 |
|
|
|
3 |
A' |
2382 |
2274 |
90.81 |
|
|
|
4 |
A' |
1475 |
1408 |
1.50 |
|
|
|
5 |
A' |
1047 |
1000 |
24.31 |
|
|
|
6 |
A' |
1006 |
960 |
0.52 |
|
|
|
7 |
A' |
750 |
716 |
0.92 |
|
|
|
8 |
A" |
921 |
879 |
39.48 |
|
|
|
9 |
A" |
861 |
822 |
24.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7425.2 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 7088.8 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.