Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
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' |
3579 |
3364 |
0.37 |
83.55 |
0.11 |
0.19 |
2 |
A' |
3175 |
2984 |
29.15 |
67.34 |
0.42 |
0.59 |
3 |
A' |
3077 |
2892 |
57.72 |
103.36 |
0.09 |
0.17 |
4 |
A' |
1694 |
1592 |
22.12 |
6.75 |
0.70 |
0.83 |
5 |
A' |
1549 |
1456 |
6.21 |
15.81 |
0.72 |
0.84 |
6 |
A' |
1493 |
1403 |
1.27 |
4.39 |
0.64 |
0.78 |
7 |
A' |
1210 |
1138 |
7.89 |
2.64 |
0.59 |
0.74 |
8 |
A' |
1103 |
1037 |
7.39 |
8.56 |
0.27 |
0.42 |
9 |
A' |
887 |
833 |
148.38 |
3.04 |
0.58 |
0.73 |
10 |
A" |
3674 |
3453 |
2.68 |
48.11 |
0.75 |
0.86 |
11 |
A" |
3218 |
3024 |
19.41 |
56.08 |
0.75 |
0.86 |
12 |
A" |
1568 |
1474 |
2.58 |
15.97 |
0.75 |
0.86 |
13 |
A" |
1378 |
1295 |
0.13 |
2.66 |
0.75 |
0.86 |
14 |
A" |
998 |
938 |
0.04 |
0.32 |
0.75 |
0.86 |
15 |
A" |
327 |
307 |
37.07 |
1.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14464.2 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 13594.9 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.