Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
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' |
3568 |
3363 |
0.56 |
105.25 |
0.07 |
0.12 |
2 |
A' |
3146 |
2965 |
25.29 |
82.59 |
0.40 |
0.58 |
3 |
A' |
3057 |
2882 |
68.70 |
141.79 |
0.07 |
0.13 |
4 |
A' |
1667 |
1571 |
24.00 |
2.11 |
0.75 |
0.86 |
5 |
A' |
1530 |
1442 |
6.63 |
4.95 |
0.73 |
0.84 |
6 |
A' |
1479 |
1395 |
1.75 |
0.43 |
0.67 |
0.80 |
7 |
A' |
1187 |
1119 |
5.76 |
0.27 |
0.22 |
0.36 |
8 |
A' |
1095 |
1032 |
12.90 |
9.61 |
0.12 |
0.22 |
9 |
A' |
834 |
786 |
147.48 |
1.38 |
0.62 |
0.76 |
10 |
A" |
3663 |
3453 |
6.61 |
42.74 |
0.75 |
0.86 |
11 |
A" |
3185 |
3003 |
20.87 |
50.65 |
0.75 |
0.86 |
12 |
A" |
1549 |
1460 |
5.06 |
6.03 |
0.75 |
0.86 |
13 |
A" |
1355 |
1278 |
0.08 |
0.69 |
0.75 |
0.86 |
14 |
A" |
985 |
929 |
0.03 |
0.12 |
0.75 |
0.86 |
15 |
A" |
302 |
284 |
32.73 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14300.1 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 13480.7 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.