Vibrational Frequencies calculated at MP2=FULL/3-21G*
| 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' |
3444 |
3265 |
2.05 |
94.45 |
0.13 |
0.22 |
| 2 |
A' |
3124 |
2961 |
35.23 |
72.74 |
0.26 |
0.41 |
| 3 |
A' |
3013 |
2857 |
80.18 |
102.43 |
0.20 |
0.33 |
| 4 |
A' |
1767 |
1675 |
15.91 |
12.72 |
0.66 |
0.80 |
| 5 |
A' |
1604 |
1521 |
9.43 |
27.95 |
0.72 |
0.84 |
| 6 |
A' |
1532 |
1452 |
1.64 |
10.71 |
0.62 |
0.76 |
| 7 |
A' |
1206 |
1143 |
7.63 |
7.05 |
0.50 |
0.67 |
| 8 |
A' |
1042 |
988 |
6.20 |
9.26 |
0.49 |
0.66 |
| 9 |
A' |
793 |
752 |
208.07 |
7.89 |
0.31 |
0.47 |
| 10 |
A" |
3544 |
3359 |
1.01 |
57.54 |
0.75 |
0.86 |
| 11 |
A" |
3166 |
3002 |
29.49 |
60.35 |
0.75 |
0.86 |
| 12 |
A" |
1628 |
1544 |
1.13 |
25.81 |
0.75 |
0.86 |
| 13 |
A" |
1399 |
1326 |
0.34 |
7.37 |
0.75 |
0.86 |
| 14 |
A" |
1004 |
952 |
0.02 |
1.14 |
0.75 |
0.86 |
| 15 |
A" |
337 |
320 |
53.75 |
3.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14301.3 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 13557.7 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.