Vibrational Frequencies calculated at CCSD/aug-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' |
3875 |
3704 |
84.61 |
|
|
|
2 |
A' |
3268 |
3123 |
2.42 |
|
|
|
3 |
A' |
3141 |
3002 |
4.07 |
|
|
|
4 |
A' |
1732 |
1655 |
2.14 |
|
|
|
5 |
A' |
1469 |
1404 |
16.99 |
|
|
|
6 |
A' |
1371 |
1311 |
71.61 |
|
|
|
7 |
A' |
1195 |
1142 |
10.92 |
|
|
|
8 |
A' |
948 |
906 |
100.86 |
|
|
|
9 |
A' |
539 |
515 |
6.63 |
|
|
|
10 |
A" |
997 |
953 |
32.00 |
|
|
|
11 |
A" |
803 |
768 |
4.47 |
|
|
|
12 |
A" |
406 |
388 |
126.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9871.6 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 9435.3 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.