Vibrational Frequencies calculated at B1B95/CEP-31G*
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 |
3271 |
3131 |
1.92 |
|
|
|
2 |
A1 |
3236 |
3097 |
4.06 |
|
|
|
3 |
A1 |
1497 |
1433 |
11.28 |
|
|
|
4 |
A1 |
1398 |
1338 |
0.15 |
|
|
|
5 |
A1 |
1080 |
1034 |
6.06 |
|
|
|
6 |
A1 |
1062 |
1017 |
1.86 |
|
|
|
7 |
A1 |
856 |
819 |
26.30 |
|
|
|
8 |
A1 |
598 |
572 |
0.02 |
|
|
|
9 |
A2 |
935 |
895 |
0.00 |
|
|
|
10 |
A2 |
704 |
674 |
0.00 |
|
|
|
11 |
A2 |
554 |
531 |
0.00 |
|
|
|
12 |
B1 |
890 |
852 |
0.01 |
|
|
|
13 |
B1 |
740 |
709 |
182.50 |
|
|
|
14 |
B1 |
446 |
427 |
2.07 |
|
|
|
15 |
B2 |
3268 |
3128 |
1.29 |
|
|
|
16 |
B2 |
3218 |
3081 |
3.97 |
|
|
|
17 |
B2 |
1577 |
1510 |
0.16 |
|
|
|
18 |
B2 |
1252 |
1198 |
9.75 |
|
|
|
19 |
B2 |
1085 |
1039 |
6.20 |
|
|
|
20 |
B2 |
874 |
837 |
2.66 |
|
|
|
21 |
B2 |
748 |
716 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14644.6 cm
-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 14017.8 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 B1B95/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.018 |
|
|
|
2 |
C |
-0.374 |
|
|
|
3 |
C |
-0.374 |
|
|
|
4 |
C |
-0.234 |
|
|
|
5 |
C |
-0.234 |
|
|
|
6 |
H |
0.313 |
|
|
|
7 |
H |
0.313 |
|
|
|
8 |
H |
0.304 |
|
|
|
9 |
H |
0.304 |
|
|
|
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 |
-0.541 |
0.541 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.258 |
0.000 |
0.000 |
y |
0.000 |
-29.660 |
0.000 |
z |
0.000 |
0.000 |
-33.004 |
|
Traceless |
| x | y | z |
x |
-7.926 |
0.000 |
0.000 |
y |
0.000 |
6.471 |
0.000 |
z |
0.000 |
0.000 |
1.455 |
|
Polar |
3z2-r2 | 2.910 |
x2-y2 | -9.598 |
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 |
3.757 |
0.000 |
0.000 |
y |
0.000 |
9.111 |
0.000 |
z |
0.000 |
0.000 |
10.161 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |