Vibrational Frequencies calculated at QCISD/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' |
3475 |
3344 |
0.93 |
|
|
|
| 2 |
A' |
3169 |
3050 |
22.98 |
|
|
|
| 3 |
A' |
3072 |
2956 |
37.20 |
|
|
|
| 4 |
A' |
1704 |
1640 |
15.61 |
|
|
|
| 5 |
A' |
1495 |
1439 |
6.97 |
|
|
|
| 6 |
A' |
1389 |
1337 |
38.28 |
|
|
|
| 7 |
A' |
1079 |
1039 |
34.35 |
|
|
|
| 8 |
A" |
1165 |
1121 |
42.61 |
|
|
|
| 9 |
A" |
1095 |
1054 |
15.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8821.8 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 8490.1 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.