Vibrational Frequencies calculated at B3LYP/STO-3G
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' |
3477 |
3103 |
1.73 |
|
|
|
2 |
A' |
3290 |
2936 |
16.16 |
|
|
|
3 |
A' |
3283 |
2930 |
0.01 |
|
|
|
4 |
A' |
1672 |
1492 |
2.99 |
|
|
|
5 |
A' |
1548 |
1381 |
1.80 |
|
|
|
6 |
A' |
1533 |
1368 |
37.03 |
|
|
|
7 |
A' |
1267 |
1131 |
13.18 |
|
|
|
8 |
A' |
1154 |
1030 |
6.37 |
|
|
|
9 |
A' |
893 |
797 |
2.00 |
|
|
|
10 |
A' |
400 |
357 |
0.89 |
|
|
|
11 |
A" |
3431 |
3061 |
0.35 |
|
|
|
12 |
A" |
1666 |
1487 |
4.69 |
|
|
|
13 |
A" |
1115 |
995 |
0.11 |
|
|
|
14 |
A" |
775 |
691 |
9.27 |
|
|
|
15 |
A" |
163 |
145 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12832.9 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 11452.1 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 B3LYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.175 |
|
|
|
2 |
C |
-0.230 |
|
|
|
3 |
S |
0.096 |
|
|
|
4 |
H |
0.064 |
|
|
|
5 |
H |
0.080 |
|
|
|
6 |
H |
0.082 |
|
|
|
7 |
H |
0.082 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.688 |
0.725 |
0.000 |
0.999 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.553 |
-0.134 |
0.000 |
y |
-0.134 |
-23.020 |
0.000 |
z |
0.000 |
0.000 |
-22.463 |
|
Traceless |
| x | y | z |
x |
-0.812 |
-0.134 |
0.000 |
y |
-0.134 |
-0.012 |
0.000 |
z |
0.000 |
0.000 |
0.824 |
|
Polar |
3z2-r2 | 1.649 |
x2-y2 | -0.533 |
xy | -0.134 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.007 |
-1.373 |
0.000 |
y |
-1.373 |
3.318 |
0.000 |
z |
0.000 |
0.000 |
1.491 |
<r2> (average value of r
2) Å
2
<r2> |
73.827 |
(<r2>)1/2 |
8.592 |