Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
| 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' |
3141 |
3012 |
18.72 |
|
|
|
| 2 |
A' |
1489 |
1428 |
0.26 |
|
|
|
| 3 |
A' |
1370 |
1314 |
31.14 |
|
|
|
| 4 |
A' |
1051 |
1008 |
165.20 |
|
|
|
| 5 |
A' |
777 |
745 |
90.88 |
|
|
|
| 6 |
A' |
385 |
369 |
1.50 |
|
|
|
| 7 |
A" |
3235 |
3102 |
3.55 |
|
|
|
| 8 |
A" |
1244 |
1193 |
2.44 |
|
|
|
| 9 |
A" |
1015 |
973 |
0.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6852.7 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 6571.8 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.