Vibrational Frequencies calculated at MP2/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' |
3539 |
3361 |
0.13 |
102.67 |
0.09 |
0.17 |
2 |
A' |
3131 |
2973 |
31.81 |
82.07 |
0.38 |
0.55 |
3 |
A' |
3041 |
2887 |
68.12 |
143.61 |
0.07 |
0.14 |
4 |
A' |
1666 |
1582 |
20.07 |
4.97 |
0.69 |
0.82 |
5 |
A' |
1521 |
1444 |
5.93 |
9.94 |
0.68 |
0.81 |
6 |
A' |
1466 |
1392 |
1.71 |
2.12 |
0.54 |
0.70 |
7 |
A' |
1191 |
1131 |
7.79 |
1.60 |
0.47 |
0.64 |
8 |
A' |
1083 |
1028 |
8.75 |
9.42 |
0.22 |
0.37 |
9 |
A' |
868 |
825 |
143.87 |
1.89 |
0.50 |
0.67 |
10 |
A" |
3632 |
3449 |
2.01 |
50.12 |
0.75 |
0.86 |
11 |
A" |
3170 |
3010 |
24.18 |
59.35 |
0.75 |
0.86 |
12 |
A" |
1541 |
1463 |
3.35 |
9.74 |
0.75 |
0.86 |
13 |
A" |
1360 |
1291 |
0.14 |
1.18 |
0.75 |
0.86 |
14 |
A" |
983 |
933 |
0.00 |
0.05 |
0.75 |
0.86 |
15 |
A" |
311 |
295 |
34.22 |
0.72 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14250.7 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 13531.1 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.