Vibrational Frequencies calculated at CISD/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' |
3307 |
3307 |
0.48 |
|
|
|
2 |
A' |
3214 |
3214 |
3.59 |
|
|
|
3 |
A' |
2438 |
2438 |
95.51 |
|
|
|
4 |
A' |
1505 |
1505 |
2.40 |
|
|
|
5 |
A' |
1070 |
1070 |
26.19 |
|
|
|
6 |
A' |
1046 |
1046 |
1.14 |
|
|
|
7 |
A' |
763 |
763 |
1.01 |
|
|
|
8 |
A" |
955 |
955 |
45.75 |
|
|
|
9 |
A" |
892 |
892 |
23.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7594.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7594.6 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.