Vibrational Frequencies calculated at MP3=FULL/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' |
3662 |
3443 |
24.85 |
|
|
|
| 2 |
A' |
3521 |
3310 |
0.17 |
|
|
|
| 3 |
A' |
2955 |
2778 |
140.97 |
|
|
|
| 4 |
A' |
1703 |
1602 |
21.98 |
|
|
|
| 5 |
A' |
1478 |
1390 |
12.78 |
|
|
|
| 6 |
A' |
1417 |
1332 |
19.15 |
|
|
|
| 7 |
A' |
1077 |
1013 |
16.84 |
|
|
|
| 8 |
A" |
1178 |
1108 |
11.12 |
|
|
|
| 9 |
A" |
784 |
737 |
161.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8887.1 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 8356.6 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.