Vibrational Frequencies calculated at B97D3/6-31G*
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' |
3195 |
3133 |
13.96 |
|
|
|
2 |
A' |
3135 |
3073 |
4.19 |
|
|
|
3 |
A' |
3109 |
3048 |
5.41 |
|
|
|
4 |
A' |
2633 |
2582 |
18.52 |
|
|
|
5 |
A' |
1637 |
1605 |
40.55 |
|
|
|
6 |
A' |
1418 |
1390 |
9.46 |
|
|
|
7 |
A' |
1296 |
1270 |
0.93 |
|
|
|
8 |
A' |
1074 |
1053 |
26.33 |
|
|
|
9 |
A' |
892 |
874 |
5.50 |
|
|
|
10 |
A' |
679 |
666 |
19.84 |
|
|
|
11 |
A' |
378 |
371 |
3.47 |
|
|
|
12 |
A" |
962 |
943 |
24.69 |
|
|
|
13 |
A" |
828 |
811 |
40.21 |
|
|
|
14 |
A" |
587 |
575 |
12.04 |
|
|
|
15 |
A" |
292 |
287 |
18.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11057.2 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 10840.5 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.330 |
|
|
|
2 |
C |
-0.248 |
|
|
|
3 |
S |
-0.012 |
|
|
|
4 |
H |
0.146 |
|
|
|
5 |
H |
0.158 |
|
|
|
6 |
H |
0.182 |
|
|
|
7 |
H |
0.104 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.930 |
0.312 |
0.000 |
0.981 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.858 |
-2.030 |
0.000 |
y |
-2.030 |
-22.867 |
0.000 |
z |
0.000 |
0.000 |
-28.990 |
|
Traceless |
| x | y | z |
x |
1.070 |
-2.030 |
0.000 |
y |
-2.030 |
4.057 |
0.000 |
z |
0.000 |
0.000 |
-5.127 |
|
Polar |
3z2-r2 | -10.254 |
x2-y2 | -1.991 |
xy | -2.030 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.942 |
1.502 |
0.000 |
y |
1.502 |
6.817 |
0.000 |
z |
0.000 |
0.000 |
2.697 |
<r2> (average value of r
2) Å
2
<r2> |
73.993 |
(<r2>)1/2 |
8.602 |