Vibrational Frequencies calculated at HF/6-31+G**
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 |
3291 |
2976 |
17.53 |
115.08 |
0.68 |
0.81 |
2 |
A1 |
3194 |
2888 |
42.11 |
238.30 |
0.00 |
0.00 |
3 |
A1 |
1612 |
1458 |
0.71 |
18.55 |
0.71 |
0.83 |
4 |
A1 |
1511 |
1366 |
3.42 |
0.91 |
0.20 |
0.34 |
5 |
A1 |
1157 |
1046 |
15.88 |
3.89 |
0.40 |
0.58 |
6 |
A1 |
752 |
680 |
4.53 |
32.13 |
0.13 |
0.23 |
7 |
A1 |
287 |
260 |
0.00 |
2.36 |
0.63 |
0.78 |
8 |
A2 |
3276 |
2962 |
0.00 |
16.38 |
0.75 |
0.86 |
9 |
A2 |
1589 |
1437 |
0.00 |
27.20 |
0.75 |
0.86 |
10 |
A2 |
1049 |
949 |
0.00 |
2.67 |
0.75 |
0.86 |
11 |
A2 |
194 |
175 |
0.00 |
0.15 |
0.75 |
0.86 |
12 |
B1 |
3271 |
2958 |
39.46 |
142.06 |
0.75 |
0.86 |
13 |
B1 |
1599 |
1445 |
17.18 |
0.00 |
0.75 |
0.86 |
14 |
B1 |
1083 |
979 |
2.78 |
1.19 |
0.75 |
0.86 |
15 |
B1 |
202 |
183 |
1.15 |
0.00 |
0.75 |
0.86 |
16 |
B2 |
3292 |
2976 |
9.11 |
58.11 |
0.75 |
0.86 |
17 |
B2 |
3195 |
2889 |
41.50 |
0.01 |
0.75 |
0.86 |
18 |
B2 |
1604 |
1450 |
16.23 |
0.03 |
0.75 |
0.86 |
19 |
B2 |
1485 |
1343 |
7.95 |
0.95 |
0.75 |
0.86 |
20 |
B2 |
1004 |
908 |
0.03 |
1.65 |
0.75 |
0.86 |
21 |
B2 |
815 |
737 |
0.76 |
18.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17729.7 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 16031.2 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 HF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.006 |
|
|
|
2 |
C |
-0.462 |
|
|
|
3 |
C |
-0.462 |
|
|
|
4 |
H |
0.161 |
|
|
|
5 |
H |
0.161 |
|
|
|
6 |
H |
0.152 |
|
|
|
7 |
H |
0.152 |
|
|
|
8 |
H |
0.152 |
|
|
|
9 |
H |
0.152 |
|
|
|
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 |
-1.862 |
1.862 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.180 |
0.000 |
0.000 |
y |
0.000 |
-24.217 |
0.000 |
z |
0.000 |
0.000 |
-29.078 |
|
Traceless |
| x | y | z |
x |
-2.532 |
0.000 |
0.000 |
y |
0.000 |
4.912 |
0.000 |
z |
0.000 |
0.000 |
-2.380 |
|
Polar |
3z2-r2 | -4.760 |
x2-y2 | -4.963 |
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 |
5.294 |
0.000 |
0.000 |
y |
0.000 |
7.068 |
0.000 |
z |
0.000 |
0.000 |
5.895 |
<r2> (average value of r
2) Å
2
<r2> |
76.496 |
(<r2>)1/2 |
8.746 |