Vibrational Frequencies calculated at B2PLYP/6-311+G(3df,2p)
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' |
3252 |
3252 |
5.00 |
|
|
|
2 |
A' |
3186 |
3186 |
1.29 |
|
|
|
3 |
A' |
3161 |
3161 |
1.92 |
|
|
|
4 |
A' |
2710 |
2710 |
0.54 |
|
|
|
5 |
A' |
1646 |
1646 |
46.22 |
|
|
|
6 |
A' |
1439 |
1439 |
9.16 |
|
|
|
7 |
A' |
1314 |
1314 |
0.88 |
|
|
|
8 |
A' |
1093 |
1093 |
23.00 |
|
|
|
9 |
A' |
907 |
907 |
4.68 |
|
|
|
10 |
A' |
707 |
707 |
17.59 |
|
|
|
11 |
A' |
380 |
380 |
3.66 |
|
|
|
12 |
A" |
998 |
998 |
18.40 |
|
|
|
13 |
A" |
898 |
898 |
43.15 |
|
|
|
14 |
A" |
608 |
608 |
16.92 |
|
|
|
15 |
A" |
279 |
279 |
9.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11288.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11288.7 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 B2PLYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.243 |
|
|
|
2 |
C |
-0.069 |
|
|
|
3 |
S |
-0.253 |
|
|
|
4 |
H |
0.136 |
|
|
|
5 |
H |
0.153 |
|
|
|
6 |
H |
0.138 |
|
|
|
7 |
H |
0.138 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.772 |
0.304 |
0.000 |
0.830 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.396 |
-1.957 |
0.000 |
y |
-1.957 |
-23.814 |
0.000 |
z |
0.000 |
0.000 |
-29.989 |
|
Traceless |
| x | y | z |
x |
1.505 |
-1.957 |
0.000 |
y |
-1.957 |
3.879 |
0.000 |
z |
0.000 |
0.000 |
-5.384 |
|
Polar |
3z2-r2 | -10.768 |
x2-y2 | -1.583 |
xy | -1.957 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.003 |
1.700 |
0.000 |
y |
1.700 |
7.940 |
0.000 |
z |
0.000 |
0.000 |
5.385 |
<r2> (average value of r
2) Å
2
<r2> |
73.427 |
(<r2>)1/2 |
8.569 |