Vibrational Frequencies calculated at CCSD/aug-cc-pVDZ
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 |
3106 |
2993 |
37.19 |
|
|
|
2 |
A1 |
1524 |
1468 |
0.70 |
|
|
|
3 |
A1 |
1109 |
1068 |
98.96 |
|
|
|
4 |
A1 |
516 |
497 |
5.30 |
|
|
|
5 |
A2 |
1266 |
1219 |
0.00 |
|
|
|
6 |
B1 |
3188 |
3071 |
26.41 |
|
|
|
7 |
B1 |
1176 |
1133 |
17.59 |
|
|
|
8 |
B2 |
1453 |
1399 |
15.07 |
|
|
|
9 |
B2 |
1099 |
1059 |
245.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7218.1 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 6953.9 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.