Vibrational Frequencies calculated at MP2/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' |
3853 |
3659 |
100.92 |
|
|
|
| 2 |
A' |
3298 |
3132 |
2.04 |
|
|
|
| 3 |
A' |
3157 |
2998 |
3.45 |
|
|
|
| 4 |
A' |
1677 |
1592 |
4.51 |
|
|
|
| 5 |
A' |
1461 |
1387 |
13.08 |
|
|
|
| 6 |
A' |
1350 |
1282 |
76.26 |
|
|
|
| 7 |
A' |
1186 |
1126 |
9.80 |
|
|
|
| 8 |
A' |
938 |
890 |
102.83 |
|
|
|
| 9 |
A' |
533 |
506 |
6.40 |
|
|
|
| 10 |
A" |
977 |
927 |
34.93 |
|
|
|
| 11 |
A" |
808 |
768 |
5.99 |
|
|
|
| 12 |
A" |
420 |
399 |
125.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9828.3 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 9332.0 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.