Vibrational Frequencies calculated at B1B95/CEP-31G
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 |
3311 |
3170 |
1.79 |
|
|
|
2 |
A |
3289 |
3149 |
0.71 |
|
|
|
3 |
A |
3190 |
3054 |
25.53 |
|
|
|
4 |
A |
3164 |
3030 |
26.53 |
|
|
|
5 |
A |
3079 |
2948 |
26.76 |
|
|
|
6 |
A |
1594 |
1526 |
17.60 |
|
|
|
7 |
A |
1494 |
1431 |
50.05 |
|
|
|
8 |
A |
1489 |
1426 |
39.93 |
|
|
|
9 |
A |
1484 |
1421 |
14.37 |
|
|
|
10 |
A |
1436 |
1375 |
16.44 |
|
|
|
11 |
A |
1348 |
1290 |
11.41 |
|
|
|
12 |
A |
1250 |
1197 |
1.47 |
|
|
|
13 |
A |
1167 |
1117 |
2.86 |
|
|
|
14 |
A |
1079 |
1033 |
8.81 |
|
|
|
15 |
A |
1024 |
981 |
9.59 |
|
|
|
16 |
A |
923 |
884 |
11.46 |
|
|
|
17 |
A |
848 |
812 |
29.13 |
|
|
|
18 |
A |
830 |
795 |
60.29 |
|
|
|
19 |
A |
784 |
751 |
18.38 |
|
|
|
20 |
A |
774 |
742 |
7.83 |
|
|
|
21 |
A |
658 |
630 |
0.29 |
|
|
|
22 |
A |
649 |
622 |
7.44 |
|
|
|
23 |
A |
541 |
518 |
4.88 |
|
|
|
24 |
A |
470 |
450 |
5.64 |
|
|
|
25 |
A |
322 |
308 |
3.16 |
|
|
|
26 |
A |
233 |
223 |
6.20 |
|
|
|
27 |
A |
130 |
124 |
0.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18278.2 cm
-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 17501.3 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.304 |
|
|
|
2 |
C |
-0.362 |
|
|
|
3 |
C |
-0.535 |
|
|
|
4 |
H |
0.156 |
|
|
|
5 |
H |
0.158 |
|
|
|
6 |
H |
0.156 |
|
|
|
7 |
C |
-0.342 |
|
|
|
8 |
S |
0.187 |
|
|
|
9 |
N |
0.313 |
|
|
|
10 |
H |
0.336 |
|
|
|
11 |
C |
-0.371 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.069 |
-1.303 |
-0.000 |
1.305 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.761 |
-4.903 |
0.000 |
y |
-4.903 |
-40.893 |
-0.000 |
z |
0.000 |
-0.000 |
-43.928 |
|
Traceless |
| x | y | z |
x |
3.649 |
-4.903 |
0.000 |
y |
-4.903 |
0.451 |
-0.000 |
z |
0.000 |
-0.000 |
-4.100 |
|
Polar |
3z2-r2 | -8.201 |
x2-y2 | 2.132 |
xy | -4.903 |
xz | 0.000 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.960 |
0.434 |
0.000 |
y |
0.434 |
9.770 |
0.000 |
z |
0.000 |
0.000 |
4.412 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |