Vibrational Frequencies calculated at MP2=FULL/6-31G
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' |
3558 |
3380 |
0.12 |
100.55 |
0.13 |
0.24 |
2 |
A' |
3114 |
2958 |
45.50 |
79.41 |
0.30 |
0.46 |
3 |
A' |
3002 |
2852 |
95.87 |
125.12 |
0.16 |
0.28 |
4 |
A' |
1756 |
1669 |
25.11 |
10.02 |
0.69 |
0.82 |
5 |
A' |
1570 |
1492 |
9.26 |
26.41 |
0.70 |
0.83 |
6 |
A' |
1527 |
1451 |
1.96 |
11.07 |
0.65 |
0.79 |
7 |
A' |
1196 |
1136 |
10.21 |
9.12 |
0.53 |
0.69 |
8 |
A' |
1080 |
1026 |
7.37 |
8.75 |
0.39 |
0.56 |
9 |
A' |
717 |
681 |
295.01 |
7.86 |
0.30 |
0.46 |
10 |
A" |
3678 |
3494 |
0.38 |
55.44 |
0.75 |
0.86 |
11 |
A" |
3163 |
3005 |
35.97 |
65.04 |
0.75 |
0.86 |
12 |
A" |
1595 |
1515 |
1.84 |
24.27 |
0.75 |
0.86 |
13 |
A" |
1386 |
1317 |
0.12 |
6.24 |
0.75 |
0.86 |
14 |
A" |
993 |
944 |
0.45 |
1.02 |
0.75 |
0.86 |
15 |
A" |
315 |
299 |
52.39 |
4.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14324.8 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 13610.0 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.