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' |
3091 |
3030 |
50.21 |
|
|
|
2 |
A' |
3061 |
3001 |
7.23 |
|
|
|
3 |
A' |
3025 |
2965 |
23.94 |
|
|
|
4 |
A' |
3009 |
2950 |
46.93 |
|
|
|
5 |
A' |
1508 |
1479 |
2.07 |
|
|
|
6 |
A' |
1484 |
1455 |
2.04 |
|
|
|
7 |
A' |
1247 |
1222 |
4.37 |
|
|
|
8 |
A' |
1192 |
1169 |
0.81 |
|
|
|
9 |
A' |
979 |
960 |
3.97 |
|
|
|
10 |
A' |
932 |
914 |
0.26 |
|
|
|
11 |
A' |
838 |
822 |
2.77 |
|
|
|
12 |
A' |
690 |
676 |
3.36 |
|
|
|
13 |
A' |
518 |
508 |
3.94 |
|
|
|
14 |
A' |
136 |
133 |
1.70 |
|
|
|
15 |
A" |
3085 |
3025 |
10.66 |
|
|
|
16 |
A" |
3023 |
2963 |
80.51 |
|
|
|
17 |
A" |
1483 |
1454 |
0.94 |
|
|
|
18 |
A" |
1301 |
1276 |
1.41 |
|
|
|
19 |
A" |
1244 |
1220 |
10.48 |
|
|
|
20 |
A" |
1183 |
1160 |
10.15 |
|
|
|
21 |
A" |
1027 |
1007 |
0.05 |
|
|
|
22 |
A" |
982 |
963 |
0.13 |
|
|
|
23 |
A" |
824 |
808 |
0.08 |
|
|
|
24 |
A" |
654 |
641 |
2.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18256.9 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 17899.1 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 |
S |
0.057 |
|
|
|
2 |
C |
-0.406 |
|
|
|
3 |
C |
-0.406 |
|
|
|
4 |
C |
-0.275 |
|
|
|
5 |
H |
0.177 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
H |
0.177 |
|
|
|
8 |
H |
0.178 |
|
|
|
9 |
H |
0.155 |
|
|
|
10 |
H |
0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.750 |
-1.916 |
0.000 |
2.057 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.735 |
-0.313 |
0.000 |
y |
-0.313 |
-34.017 |
0.000 |
z |
0.000 |
0.000 |
-29.506 |
|
Traceless |
| x | y | z |
x |
-0.974 |
-0.313 |
0.000 |
y |
-0.313 |
-2.896 |
0.000 |
z |
0.000 |
0.000 |
3.870 |
|
Polar |
3z2-r2 | 7.740 |
x2-y2 | 1.282 |
xy | -0.313 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.864 |
0.716 |
0.000 |
y |
0.716 |
7.386 |
0.000 |
z |
0.000 |
0.000 |
7.125 |
<r2> (average value of r
2) Å
2
<r2> |
94.256 |
(<r2>)1/2 |
9.709 |