Vibrational Frequencies calculated at HF/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' |
3336 |
3012 |
16.16 |
|
|
|
2 |
A' |
3309 |
2988 |
2.38 |
|
|
|
3 |
A' |
3176 |
2868 |
7.04 |
|
|
|
4 |
A' |
1633 |
1475 |
6.62 |
|
|
|
5 |
A' |
1573 |
1420 |
13.43 |
|
|
|
6 |
A' |
1526 |
1378 |
56.62 |
|
|
|
7 |
A' |
1247 |
1126 |
32.71 |
|
|
|
8 |
A' |
1194 |
1078 |
46.87 |
|
|
|
9 |
A' |
879 |
794 |
4.45 |
|
|
|
10 |
A' |
427 |
385 |
3.18 |
|
|
|
11 |
A" |
3231 |
2917 |
11.38 |
|
|
|
12 |
A" |
1627 |
1469 |
16.94 |
|
|
|
13 |
A" |
1175 |
1061 |
3.52 |
|
|
|
14 |
A" |
862 |
779 |
21.22 |
|
|
|
15 |
A" |
165 |
149 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12680.7 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 11449.4 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.348 |
|
|
|
2 |
C |
-0.495 |
|
|
|
3 |
S |
0.027 |
|
|
|
4 |
H |
0.220 |
|
|
|
5 |
H |
0.207 |
|
|
|
6 |
H |
0.195 |
|
|
|
7 |
H |
0.195 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.129 |
2.657 |
0.000 |
3.405 |
CHELPG |
-2.052 |
2.710 |
0.000 |
3.399 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.273 |
-0.018 |
0.000 |
y |
-0.018 |
-25.927 |
0.000 |
z |
0.000 |
0.000 |
-26.681 |
|
Traceless |
| x | y | z |
x |
-0.969 |
-0.018 |
0.000 |
y |
-0.018 |
1.050 |
0.000 |
z |
0.000 |
0.000 |
-0.081 |
|
Polar |
3z2-r2 | -0.162 |
x2-y2 | -1.346 |
xy | -0.018 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.652 |
-2.309 |
0.000 |
y |
-2.309 |
6.772 |
0.000 |
z |
0.000 |
0.000 |
3.134 |
<r2> (average value of r
2) Å
2
<r2> |
75.506 |
(<r2>)1/2 |
8.689 |