Vibrational Frequencies calculated at CCSD/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' |
3857 |
3654 |
36.48 |
|
|
|
2 |
A' |
3445 |
3263 |
2.30 |
|
|
|
3 |
A' |
1683 |
1594 |
12.57 |
|
|
|
4 |
A' |
1440 |
1364 |
22.29 |
|
|
|
5 |
A' |
1192 |
1129 |
121.15 |
|
|
|
6 |
A' |
954 |
903 |
8.46 |
|
|
|
7 |
A" |
3528 |
3342 |
0.97 |
|
|
|
8 |
A" |
1351 |
1280 |
0.13 |
|
|
|
9 |
A" |
379 |
359 |
174.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8914.1 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 8444.3 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.