Vibrational Frequencies calculated at QCISD(T)/cc-pVTZ
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' |
3440 |
3263 |
|
|
|
|
2 |
A' |
3150 |
2988 |
|
|
|
|
3 |
A' |
3049 |
2892 |
|
|
|
|
4 |
A' |
1673 |
1587 |
|
|
|
|
5 |
A' |
1482 |
1406 |
|
|
|
|
6 |
A' |
1386 |
1314 |
|
|
|
|
7 |
A' |
1072 |
1017 |
|
|
|
|
8 |
A" |
1161 |
1102 |
|
|
|
|
9 |
A" |
1081 |
1025 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8747.0 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8297.4 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.