Vibrational Frequencies calculated at MP2/LANL2DZ
| 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' |
3541 |
3410 |
0.25 |
93.05 |
0.13 |
0.23 |
| 2 |
A' |
3096 |
2982 |
59.14 |
71.24 |
0.35 |
0.52 |
| 3 |
A' |
2983 |
2873 |
103.67 |
136.58 |
0.09 |
0.16 |
| 4 |
A' |
1718 |
1655 |
31.48 |
8.75 |
0.70 |
0.82 |
| 5 |
A' |
1537 |
1480 |
8.57 |
19.73 |
0.74 |
0.85 |
| 6 |
A' |
1495 |
1439 |
2.34 |
6.47 |
0.74 |
0.85 |
| 7 |
A' |
1170 |
1127 |
9.58 |
8.01 |
0.58 |
0.74 |
| 8 |
A' |
1057 |
1018 |
10.47 |
13.37 |
0.35 |
0.51 |
| 9 |
A' |
698 |
673 |
301.68 |
7.36 |
0.18 |
0.31 |
| 10 |
A" |
3668 |
3533 |
0.80 |
47.24 |
0.75 |
0.86 |
| 11 |
A" |
3148 |
3032 |
46.09 |
55.65 |
0.75 |
0.86 |
| 12 |
A" |
1559 |
1502 |
4.31 |
18.54 |
0.75 |
0.86 |
| 13 |
A" |
1353 |
1303 |
0.27 |
7.43 |
0.75 |
0.86 |
| 14 |
A" |
967 |
931 |
0.93 |
0.79 |
0.75 |
0.86 |
| 15 |
A" |
301 |
290 |
51.49 |
3.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14145.6 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 13623.6 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.