Vibrational Frequencies calculated at CCSD/cc-pVQZ
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 |
3916 |
3722 |
63.55 |
|
|
|
2 |
A |
3308 |
3144 |
9.75 |
|
|
|
3 |
A |
3168 |
3011 |
18.03 |
|
|
|
4 |
A |
1512 |
1437 |
10.11 |
|
|
|
5 |
A |
1392 |
1323 |
31.55 |
|
|
|
6 |
A |
1230 |
1169 |
100.31 |
|
|
|
7 |
A |
1076 |
1023 |
45.34 |
|
|
|
8 |
A |
606 |
576 |
74.46 |
|
|
|
9 |
A |
421 |
400 |
65.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8313.4 cm
-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 7901.9 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.