Vibrational Frequencies calculated at B1B95/6-31G**
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' |
3284 |
3136 |
8.21 |
|
|
|
2 |
A' |
3223 |
3077 |
2.60 |
|
|
|
3 |
A' |
3195 |
3050 |
2.76 |
|
|
|
4 |
A' |
2745 |
2621 |
11.64 |
|
|
|
5 |
A' |
1706 |
1629 |
39.47 |
|
|
|
6 |
A' |
1448 |
1383 |
7.99 |
|
|
|
7 |
A' |
1323 |
1263 |
0.99 |
|
|
|
8 |
A' |
1098 |
1048 |
29.33 |
|
|
|
9 |
A' |
916 |
875 |
6.38 |
|
|
|
10 |
A' |
721 |
689 |
18.17 |
|
|
|
11 |
A' |
378 |
361 |
3.98 |
|
|
|
12 |
A" |
1005 |
959 |
23.41 |
|
|
|
13 |
A" |
891 |
850 |
44.86 |
|
|
|
14 |
A" |
611 |
583 |
12.71 |
|
|
|
15 |
A" |
293 |
280 |
19.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11417.8 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 10901.7 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.352 |
|
|
|
2 |
C |
-0.283 |
|
|
|
3 |
S |
-0.006 |
|
|
|
4 |
H |
0.160 |
|
|
|
5 |
H |
0.173 |
|
|
|
6 |
H |
0.200 |
|
|
|
7 |
H |
0.108 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.981 |
0.362 |
0.000 |
1.046 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.824 |
-2.028 |
0.000 |
y |
-2.028 |
-22.817 |
0.000 |
z |
0.000 |
0.000 |
-29.077 |
|
Traceless |
| x | y | z |
x |
1.123 |
-2.028 |
0.000 |
y |
-2.028 |
4.133 |
0.000 |
z |
0.000 |
0.000 |
-5.257 |
|
Polar |
3z2-r2 | -10.513 |
x2-y2 | -2.006 |
xy | -2.028 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.786 |
1.410 |
0.000 |
y |
1.410 |
6.565 |
0.000 |
z |
0.000 |
0.000 |
2.683 |
<r2> (average value of r
2) Å
2
<r2> |
73.022 |
(<r2>)1/2 |
8.545 |