Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pVTZ
| 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' |
3158 |
3003 |
6.75 |
|
|
|
| 2 |
A' |
3089 |
2938 |
12.54 |
|
|
|
| 3 |
A' |
2425 |
2306 |
59.85 |
|
|
|
| 4 |
A' |
1509 |
1435 |
4.52 |
|
|
|
| 5 |
A' |
1353 |
1287 |
0.14 |
|
|
|
| 6 |
A' |
1153 |
1097 |
17.59 |
|
|
|
| 7 |
A' |
1014 |
964 |
36.20 |
|
|
|
| 8 |
A' |
756 |
719 |
0.70 |
|
|
|
| 9 |
A' |
704 |
670 |
9.74 |
|
|
|
| 10 |
A" |
3143 |
2989 |
7.26 |
|
|
|
| 11 |
A" |
2429 |
2310 |
77.92 |
|
|
|
| 12 |
A" |
1514 |
1440 |
5.00 |
|
|
|
| 13 |
A" |
1058 |
1006 |
17.76 |
|
|
|
| 14 |
A" |
710 |
675 |
1.16 |
|
|
|
| 15 |
A" |
245 |
233 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12129.4 cm
-1
Scaled (by 0.951) 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.