Vibrational Frequencies calculated at CCSD=FULL/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' |
3924 |
3721 |
29.43 |
|
|
|
| 2 |
A' |
3150 |
2986 |
27.31 |
|
|
|
| 3 |
A' |
3049 |
2891 |
53.71 |
|
|
|
| 4 |
A' |
1550 |
1470 |
3.58 |
|
|
|
| 5 |
A' |
1515 |
1436 |
4.37 |
|
|
|
| 6 |
A' |
1408 |
1335 |
28.41 |
|
|
|
| 7 |
A' |
1119 |
1061 |
19.88 |
|
|
|
| 8 |
A' |
1086 |
1029 |
92.89 |
|
|
|
| 9 |
A" |
3088 |
2928 |
57.05 |
|
|
|
| 10 |
A" |
1535 |
1455 |
1.98 |
|
|
|
| 11 |
A" |
1202 |
1140 |
1.13 |
|
|
|
| 12 |
A" |
309 |
293 |
109.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11467.0 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 10871.8 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.