Vibrational Frequencies calculated at CID/aug-cc-pV(T+d)Z
| 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 |
2385 |
2385 |
59.26 |
|
|
|
| 2 |
A1 |
1035 |
1035 |
140.45 |
|
|
|
| 3 |
A1 |
903 |
903 |
79.50 |
|
|
|
| 4 |
A1 |
331 |
331 |
20.31 |
|
|
|
| 5 |
A2 |
773 |
773 |
0.00 |
|
|
|
| 6 |
B1 |
2387 |
2387 |
150.79 |
|
|
|
| 7 |
B1 |
745 |
745 |
148.69 |
|
|
|
| 8 |
B2 |
1020 |
1020 |
330.59 |
|
|
|
| 9 |
B2 |
944 |
944 |
0.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5261.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5261.5 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.