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' |
3297 |
3162 |
0.76 |
|
|
|
| 2 |
A' |
3254 |
3121 |
1.51 |
|
|
|
| 3 |
A' |
3143 |
3014 |
1.10 |
|
|
|
| 4 |
A' |
1857 |
1781 |
3.96 |
|
|
|
| 5 |
A' |
1412 |
1354 |
10.10 |
|
|
|
| 6 |
A' |
1086 |
1041 |
9.32 |
|
|
|
| 7 |
A' |
738 |
708 |
16.86 |
|
|
|
| 8 |
A" |
1058 |
1014 |
80.96 |
|
|
|
| 9 |
A" |
961 |
922 |
24.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8403.2 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8058.7 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.