Vibrational Frequencies calculated at QCISD/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' |
3889 |
3715 |
85.86 |
|
|
|
2 |
A' |
3270 |
3124 |
3.72 |
|
|
|
3 |
A' |
3143 |
3003 |
4.54 |
|
|
|
4 |
A' |
1731 |
1654 |
1.34 |
|
|
|
5 |
A' |
1476 |
1410 |
18.53 |
|
|
|
6 |
A' |
1377 |
1316 |
72.53 |
|
|
|
7 |
A' |
1202 |
1148 |
11.82 |
|
|
|
8 |
A' |
955 |
912 |
97.09 |
|
|
|
9 |
A' |
539 |
515 |
6.62 |
|
|
|
10 |
A" |
1001 |
956 |
32.72 |
|
|
|
11 |
A" |
807 |
771 |
4.54 |
|
|
|
12 |
A" |
413 |
394 |
126.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9899.7 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 9459.2 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.