Vibrational Frequencies calculated at MP2=FULL/3-21G*
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' |
3519 |
3336 |
1.72 |
82.81 |
0.31 |
0.47 |
2 |
A' |
3183 |
3018 |
26.93 |
63.95 |
0.53 |
0.69 |
3 |
A' |
3050 |
2891 |
38.89 |
98.68 |
0.07 |
0.14 |
4 |
A' |
1623 |
1539 |
3.66 |
24.51 |
0.75 |
0.86 |
5 |
A' |
1555 |
1475 |
5.54 |
8.73 |
0.66 |
0.79 |
6 |
A' |
1418 |
1344 |
20.31 |
8.31 |
0.75 |
0.86 |
7 |
A' |
1098 |
1041 |
23.90 |
6.27 |
0.56 |
0.72 |
8 |
A' |
991 |
939 |
64.98 |
4.40 |
0.27 |
0.43 |
9 |
A" |
3094 |
2933 |
76.15 |
56.77 |
0.75 |
0.86 |
10 |
A" |
1606 |
1523 |
2.23 |
26.36 |
0.75 |
0.86 |
11 |
A" |
1181 |
1119 |
0.19 |
11.24 |
0.75 |
0.86 |
12 |
A" |
382 |
362 |
144.40 |
7.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11349.4 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 10759.2 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.