Vibrational Frequencies calculated at CCSD/TZVP
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 |
3047 |
2908 |
0.13 |
|
|
|
2 |
A1 |
1710 |
1632 |
1.44 |
|
|
|
3 |
A1 |
1427 |
1362 |
9.66 |
|
|
|
4 |
B1 |
1001 |
955 |
34.49 |
|
|
|
5 |
B2 |
3117 |
2974 |
12.78 |
|
|
|
6 |
B2 |
973 |
929 |
9.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5636.9 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 5379.9 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.