Vibrational Frequencies calculated at LSDA/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 |
A |
3099 |
3053 |
0.85 |
|
|
|
2 |
A |
3087 |
3041 |
0.40 |
|
|
|
3 |
A |
2984 |
2940 |
2.37 |
|
|
|
4 |
A |
1407 |
1386 |
15.23 |
|
|
|
5 |
A |
1388 |
1367 |
13.12 |
|
|
|
6 |
A |
1291 |
1271 |
0.76 |
|
|
|
7 |
A |
940 |
926 |
0.02 |
|
|
|
8 |
A |
938 |
924 |
5.38 |
|
|
|
9 |
A |
715 |
704 |
1.30 |
|
|
|
10 |
A |
483 |
476 |
0.08 |
|
|
|
11 |
A |
260 |
256 |
0.21 |
|
|
|
12 |
A |
178 |
175 |
1.83 |
|
|
|
13 |
A |
148 |
146 |
1.98 |
|
|
|
14 |
A |
50 |
50 |
1.84 |
|
|
|
15 |
B |
3099 |
3052 |
1.94 |
|
|
|
16 |
B |
3086 |
3040 |
0.58 |
|
|
|
17 |
B |
2984 |
2939 |
21.91 |
|
|
|
18 |
B |
1405 |
1384 |
18.38 |
|
|
|
19 |
B |
1388 |
1367 |
17.99 |
|
|
|
20 |
B |
1294 |
1274 |
3.73 |
|
|
|
21 |
B |
941 |
927 |
2.85 |
|
|
|
22 |
B |
930 |
916 |
14.52 |
|
|
|
23 |
B |
712 |
702 |
4.04 |
|
|
|
24 |
B |
453 |
446 |
33.34 |
|
|
|
25 |
B |
270 |
266 |
1.43 |
|
|
|
26 |
B |
171 |
168 |
1.03 |
|
|
|
27 |
B |
90 |
89 |
5.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16894.3 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 16640.8 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 LSDA/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.066 |
|
|
|
2 |
S |
0.043 |
|
|
|
3 |
S |
0.043 |
|
|
|
4 |
C |
-0.705 |
|
|
|
5 |
C |
-0.705 |
|
|
|
6 |
H |
0.223 |
|
|
|
7 |
H |
0.223 |
|
|
|
8 |
H |
0.236 |
|
|
|
9 |
H |
0.236 |
|
|
|
10 |
H |
0.236 |
|
|
|
11 |
H |
0.236 |
|
|
|
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 |
-1.439 |
1.439 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.262 |
6.457 |
0.000 |
y |
6.457 |
-52.135 |
0.000 |
z |
0.000 |
0.000 |
-54.212 |
|
Traceless |
| x | y | z |
x |
3.912 |
6.457 |
0.000 |
y |
6.457 |
-0.398 |
0.000 |
z |
0.000 |
0.000 |
-3.514 |
|
Polar |
3z2-r2 | -7.027 |
x2-y2 | 2.873 |
xy | 6.457 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.047 |
2.530 |
0.000 |
y |
2.530 |
16.672 |
0.000 |
z |
0.000 |
0.000 |
10.870 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |