Vibrational Frequencies calculated at CCSD/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' |
3553 |
3359 |
0.19 |
|
|
|
| 2 |
A' |
3130 |
2960 |
33.55 |
|
|
|
| 3 |
A' |
3045 |
2879 |
60.47 |
|
|
|
| 4 |
A' |
1701 |
1608 |
21.42 |
|
|
|
| 5 |
A' |
1536 |
1452 |
5.39 |
|
|
|
| 6 |
A' |
1493 |
1411 |
1.45 |
|
|
|
| 7 |
A' |
1211 |
1145 |
11.03 |
|
|
|
| 8 |
A' |
1088 |
1029 |
7.04 |
|
|
|
| 9 |
A' |
898 |
849 |
139.47 |
|
|
|
| 10 |
A" |
3634 |
3436 |
0.39 |
|
|
|
| 11 |
A" |
3168 |
2996 |
25.13 |
|
|
|
| 12 |
A" |
1553 |
1469 |
2.15 |
|
|
|
| 13 |
A" |
1382 |
1307 |
0.06 |
|
|
|
| 14 |
A" |
992 |
938 |
0.00 |
|
|
|
| 15 |
A" |
321 |
303 |
36.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14352.7 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 13570.5 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.