Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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 |
3184 |
3049 |
1.40 |
|
|
|
2 |
A |
3183 |
3048 |
0.00 |
|
|
|
3 |
A |
3181 |
3046 |
1.16 |
|
|
|
4 |
A |
3180 |
3046 |
2.94 |
|
|
|
5 |
A |
3072 |
2942 |
0.78 |
|
|
|
6 |
A |
3072 |
2942 |
10.43 |
|
|
|
7 |
A |
1449 |
1388 |
2.01 |
|
|
|
8 |
A |
1446 |
1384 |
33.48 |
|
|
|
9 |
A |
1430 |
1370 |
21.22 |
|
|
|
10 |
A |
1430 |
1369 |
0.04 |
|
|
|
11 |
A |
1336 |
1280 |
0.37 |
|
|
|
12 |
A |
1327 |
1271 |
1.14 |
|
|
|
13 |
A |
1121 |
1074 |
170.47 |
|
|
|
14 |
A |
969 |
928 |
4.91 |
|
|
|
15 |
A |
968 |
927 |
30.35 |
|
|
|
16 |
A |
965 |
925 |
14.73 |
|
|
|
17 |
A |
955 |
915 |
0.01 |
|
|
|
18 |
A |
856 |
819 |
127.66 |
|
|
|
19 |
A |
748 |
717 |
1.98 |
|
|
|
20 |
A |
739 |
708 |
1.09 |
|
|
|
21 |
A |
522 |
500 |
0.66 |
|
|
|
22 |
A |
484 |
464 |
0.71 |
|
|
|
23 |
A |
345 |
330 |
2.72 |
|
|
|
24 |
A |
299 |
286 |
1.42 |
|
|
|
25 |
A |
221 |
212 |
7.84 |
|
|
|
26 |
A |
165 |
158 |
1.99 |
|
|
|
27 |
A |
99 |
95 |
5.19 |
|
|
|
28 |
A |
74 |
71 |
0.00 |
|
|
|
29 |
A |
54 |
52 |
0.44 |
|
|
|
30 |
A |
41 |
39 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18458.1 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 17677.3 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.126 |
|
|
|
2 |
S |
-0.341 |
|
|
|
3 |
S |
0.006 |
|
|
|
4 |
S |
0.006 |
|
|
|
5 |
C |
-0.429 |
|
|
|
6 |
C |
-0.429 |
|
|
|
7 |
H |
0.184 |
|
|
|
8 |
H |
0.184 |
|
|
|
9 |
H |
0.163 |
|
|
|
10 |
H |
0.184 |
|
|
|
11 |
H |
0.184 |
|
|
|
12 |
H |
0.163 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
-0.332 |
-0.000 |
0.332 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.202 |
0.000 |
-0.000 |
y |
0.000 |
-62.104 |
-0.000 |
z |
-0.000 |
-0.000 |
-58.637 |
|
Traceless |
| x | y | z |
x |
16.168 |
0.000 |
-0.000 |
y |
0.000 |
-10.684 |
-0.000 |
z |
-0.000 |
-0.000 |
-5.484 |
|
Polar |
3z2-r2 | -10.969 |
x2-y2 | 17.902 |
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 |
18.070 |
0.000 |
0.000 |
y |
0.000 |
14.509 |
0.000 |
z |
0.000 |
0.000 |
8.103 |
<r2> (average value of r
2) Å
2
<r2> |
326.895 |
(<r2>)1/2 |
18.080 |