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 |
A1 |
3148 |
3086 |
29.24 |
|
|
|
2 |
A1 |
2985 |
2926 |
0.01 |
|
|
|
3 |
A1 |
1684 |
1651 |
7.73 |
|
|
|
4 |
A1 |
1486 |
1457 |
6.87 |
|
|
|
5 |
A1 |
1278 |
1253 |
1.62 |
|
|
|
6 |
A1 |
1128 |
1106 |
0.36 |
|
|
|
7 |
A1 |
948 |
929 |
0.04 |
|
|
|
8 |
A1 |
688 |
675 |
2.92 |
|
|
|
9 |
A1 |
507 |
497 |
0.01 |
|
|
|
10 |
A2 |
3018 |
2959 |
0.00 |
|
|
|
11 |
A2 |
1132 |
1109 |
0.00 |
|
|
|
12 |
A2 |
954 |
935 |
0.00 |
|
|
|
13 |
A2 |
918 |
900 |
0.00 |
|
|
|
14 |
A2 |
364 |
357 |
0.00 |
|
|
|
15 |
B1 |
3020 |
2960 |
35.35 |
|
|
|
16 |
B1 |
1120 |
1098 |
9.48 |
|
|
|
17 |
B1 |
894 |
877 |
0.01 |
|
|
|
18 |
B1 |
660 |
647 |
42.19 |
|
|
|
19 |
B1 |
100 |
98 |
4.68 |
|
|
|
20 |
B2 |
3124 |
3063 |
7.56 |
|
|
|
21 |
B2 |
2985 |
2926 |
93.10 |
|
|
|
22 |
B2 |
1482 |
1453 |
0.90 |
|
|
|
23 |
B2 |
1346 |
1319 |
1.76 |
|
|
|
24 |
B2 |
1238 |
1214 |
7.53 |
|
|
|
25 |
B2 |
961 |
942 |
7.14 |
|
|
|
26 |
B2 |
806 |
791 |
0.42 |
|
|
|
27 |
B2 |
615 |
603 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19293.0 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 18914.9 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 |
0.075 |
|
|
|
2 |
C |
-0.458 |
|
|
|
3 |
C |
-0.458 |
|
|
|
4 |
C |
-0.096 |
|
|
|
5 |
C |
-0.096 |
|
|
|
6 |
H |
0.185 |
|
|
|
7 |
H |
0.185 |
|
|
|
8 |
H |
0.185 |
|
|
|
9 |
H |
0.185 |
|
|
|
10 |
H |
0.147 |
|
|
|
11 |
H |
0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.989 |
1.989 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.214 |
0.000 |
0.000 |
y |
0.000 |
-32.149 |
0.000 |
z |
0.000 |
0.000 |
-38.674 |
|
Traceless |
| x | y | z |
x |
-3.802 |
0.000 |
0.000 |
y |
0.000 |
6.795 |
0.000 |
z |
0.000 |
0.000 |
-2.993 |
|
Polar |
3z2-r2 | -5.985 |
x2-y2 | -7.064 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.243 |
0.000 |
0.000 |
y |
0.000 |
10.129 |
0.000 |
z |
0.000 |
0.000 |
8.803 |
<r2> (average value of r
2) Å
2
<r2> |
130.021 |
(<r2>)1/2 |
11.403 |