Vibrational Frequencies calculated at MP2/6-311+G(3df,2pd)
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' |
3660 |
3477 |
14.07 |
|
|
|
2 |
A' |
3631 |
3450 |
65.84 |
|
|
|
3 |
A' |
3517 |
3342 |
3.29 |
|
|
|
4 |
A' |
3489 |
3315 |
59.84 |
|
|
|
5 |
A' |
1669 |
1586 |
8.23 |
|
|
|
6 |
A' |
1655 |
1573 |
16.88 |
|
|
|
7 |
A' |
1067 |
1014 |
45.51 |
|
|
|
8 |
A' |
1052 |
1000 |
252.04 |
|
|
|
9 |
A' |
390 |
370 |
34.29 |
|
|
|
10 |
A' |
141 |
134 |
17.94 |
|
|
|
11 |
A' |
37 |
35 |
109.33 |
|
|
|
12 |
A" |
3667 |
3484 |
12.88 |
|
|
|
13 |
A" |
3667 |
3483 |
5.47 |
|
|
|
14 |
A" |
1688 |
1603 |
12.51 |
|
|
|
15 |
A" |
1666 |
1583 |
13.82 |
|
|
|
16 |
A" |
238 |
226 |
49.45 |
|
|
|
17 |
A" |
103 |
98 |
47.90 |
|
|
|
18 |
A" |
43 |
41 |
1.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15690.1 cm
-1
Scaled (by 0.95) Zero Point Vibrational Energy (zpe) 14905.6 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.