Vibrational Frequencies calculated at CCSD=FULL/6-31G(2df,p)
| 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' |
3566 |
3358 |
0.18 |
|
|
|
| 2 |
A' |
3144 |
2960 |
33.22 |
|
|
|
| 3 |
A' |
3056 |
2878 |
60.64 |
|
|
|
| 4 |
A' |
1709 |
1609 |
21.66 |
|
|
|
| 5 |
A' |
1550 |
1459 |
5.59 |
|
|
|
| 6 |
A' |
1500 |
1412 |
1.46 |
|
|
|
| 7 |
A' |
1216 |
1145 |
10.18 |
|
|
|
| 8 |
A' |
1099 |
1035 |
7.63 |
|
|
|
| 9 |
A' |
899 |
846 |
142.31 |
|
|
|
| 10 |
A" |
3648 |
3435 |
0.52 |
|
|
|
| 11 |
A" |
3182 |
2996 |
24.70 |
|
|
|
| 12 |
A" |
1568 |
1476 |
2.25 |
|
|
|
| 13 |
A" |
1387 |
1306 |
0.08 |
|
|
|
| 14 |
A" |
999 |
941 |
0.00 |
|
|
|
| 15 |
A" |
322 |
303 |
36.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14422.5 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 13580.2 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.