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' |
3200 |
3026 |
6.08 |
|
|
|
| 2 |
A' |
3102 |
2933 |
9.67 |
|
|
|
| 3 |
A' |
2448 |
2315 |
49.11 |
|
|
|
| 4 |
A' |
1509 |
1426 |
4.02 |
|
|
|
| 5 |
A' |
1364 |
1290 |
0.05 |
|
|
|
| 6 |
A' |
1151 |
1088 |
17.26 |
|
|
|
| 7 |
A' |
1020 |
964 |
38.81 |
|
|
|
| 8 |
A' |
753 |
712 |
0.67 |
|
|
|
| 9 |
A' |
700 |
662 |
7.13 |
|
|
|
| 10 |
A" |
3186 |
3013 |
5.57 |
|
|
|
| 11 |
A" |
2453 |
2320 |
74.26 |
|
|
|
| 12 |
A" |
1513 |
1430 |
4.80 |
|
|
|
| 13 |
A" |
1057 |
999 |
18.93 |
|
|
|
| 14 |
A" |
708 |
669 |
0.78 |
|
|
|
| 15 |
A" |
236 |
223 |
2.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12199.9 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 11535.0 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.