Vibrational Frequencies calculated at HF/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 |
A1 |
3394 |
3084 |
2.53 |
|
|
|
2 |
A1 |
3359 |
3052 |
4.98 |
|
|
|
3 |
A1 |
1550 |
1408 |
18.95 |
|
|
|
4 |
A1 |
1517 |
1378 |
0.20 |
|
|
|
5 |
A1 |
1194 |
1085 |
4.29 |
|
|
|
6 |
A1 |
1099 |
999 |
1.62 |
|
|
|
7 |
A1 |
888 |
807 |
32.81 |
|
|
|
8 |
A1 |
656 |
596 |
0.66 |
|
|
|
9 |
A2 |
1052 |
956 |
0.00 |
|
|
|
10 |
A2 |
803 |
729 |
0.00 |
|
|
|
11 |
A2 |
614 |
558 |
0.00 |
|
|
|
12 |
B1 |
1028 |
934 |
0.41 |
|
|
|
13 |
B1 |
809 |
735 |
145.40 |
|
|
|
14 |
B1 |
489 |
445 |
0.09 |
|
|
|
15 |
B2 |
3391 |
3081 |
0.81 |
|
|
|
16 |
B2 |
3344 |
3039 |
4.88 |
|
|
|
17 |
B2 |
1700 |
1545 |
0.00 |
|
|
|
18 |
B2 |
1400 |
1272 |
7.94 |
|
|
|
19 |
B2 |
1198 |
1088 |
2.63 |
|
|
|
20 |
B2 |
942 |
856 |
1.44 |
|
|
|
21 |
B2 |
808 |
734 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15617.6 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 14190.2 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.408 |
|
|
|
2 |
C |
-0.088 |
|
|
|
3 |
C |
-0.088 |
|
|
|
4 |
C |
0.015 |
|
|
|
5 |
C |
0.015 |
|
|
|
6 |
H |
0.142 |
|
|
|
7 |
H |
0.142 |
|
|
|
8 |
H |
0.135 |
|
|
|
9 |
H |
0.135 |
|
|
|
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 |
-0.786 |
0.786 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.210 |
0.000 |
0.000 |
y |
0.000 |
-31.492 |
0.000 |
z |
0.000 |
0.000 |
-35.237 |
|
Traceless |
| x | y | z |
x |
-7.846 |
0.000 |
0.000 |
y |
0.000 |
6.732 |
0.000 |
z |
0.000 |
0.000 |
1.114 |
|
Polar |
3z2-r2 | 2.227 |
x2-y2 | -9.719 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.423 |
0.000 |
0.000 |
y |
0.000 |
9.661 |
0.000 |
z |
0.000 |
0.000 |
10.932 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |