Vibrational Frequencies calculated at CCSD/aug-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 |
A1 |
3164 |
3024 |
1.64 |
|
|
|
2 |
A1 |
1473 |
1408 |
0.00 |
|
|
|
3 |
A1 |
607 |
580 |
3.20 |
|
|
|
4 |
A1 |
177 |
169 |
0.09 |
|
|
|
5 |
A2 |
1149 |
1099 |
0.00 |
|
|
|
6 |
B1 |
3243 |
3100 |
2.09 |
|
|
|
7 |
B1 |
841 |
803 |
3.15 |
|
|
|
8 |
B2 |
1254 |
1199 |
61.47 |
|
|
|
9 |
B2 |
698 |
667 |
67.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6302.7 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 6024.1 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.