Vibrational Frequencies calculated at B1B95/3-21G*
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' |
3549 |
3389 |
50.64 |
|
|
|
2 |
A' |
3193 |
3049 |
1.21 |
|
|
|
3 |
A' |
3104 |
2964 |
0.46 |
|
|
|
4 |
A' |
1636 |
1562 |
74.91 |
|
|
|
5 |
A' |
1524 |
1455 |
8.43 |
|
|
|
6 |
A' |
1443 |
1378 |
26.25 |
|
|
|
7 |
A' |
1203 |
1149 |
188.25 |
|
|
|
8 |
A' |
1039 |
992 |
53.62 |
|
|
|
9 |
A' |
944 |
901 |
188.27 |
|
|
|
10 |
A' |
778 |
743 |
63.19 |
|
|
|
11 |
A' |
528 |
504 |
136.08 |
|
|
|
12 |
A' |
486 |
464 |
29.80 |
|
|
|
13 |
A' |
435 |
415 |
216.59 |
|
|
|
14 |
A' |
306 |
292 |
2.56 |
|
|
|
15 |
A" |
3683 |
3517 |
59.73 |
|
|
|
16 |
A" |
3203 |
3059 |
1.84 |
|
|
|
17 |
A" |
1529 |
1460 |
1.83 |
|
|
|
18 |
A" |
1448 |
1383 |
224.05 |
|
|
|
19 |
A" |
1065 |
1017 |
7.74 |
|
|
|
20 |
A" |
1003 |
958 |
0.04 |
|
|
|
21 |
A" |
434 |
415 |
0.75 |
|
|
|
22 |
A" |
340 |
324 |
1.30 |
|
|
|
23 |
A" |
255 |
243 |
0.06 |
|
|
|
24 |
A" |
190 |
182 |
6.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16658.0 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 15906.7 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 B1B95/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.895 |
|
|
|
2 |
S |
1.256 |
|
|
|
3 |
N |
-0.854 |
|
|
|
4 |
O |
-0.478 |
|
|
|
5 |
O |
-0.478 |
|
|
|
6 |
H |
0.259 |
|
|
|
7 |
H |
0.248 |
|
|
|
8 |
H |
0.248 |
|
|
|
9 |
H |
0.348 |
|
|
|
10 |
H |
0.348 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.828 |
3.824 |
0.000 |
4.239 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.621 |
4.845 |
0.000 |
y |
4.845 |
-32.787 |
0.000 |
z |
0.000 |
0.000 |
-39.634 |
|
Traceless |
| x | y | z |
x |
2.589 |
4.845 |
0.000 |
y |
4.845 |
3.840 |
0.000 |
z |
0.000 |
0.000 |
-6.430 |
|
Polar |
3z2-r2 | -12.859 |
x2-y2 | -0.834 |
xy | 4.845 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.649 |
0.316 |
0.000 |
y |
0.316 |
4.933 |
0.000 |
z |
0.000 |
0.000 |
5.149 |
<r2> (average value of r
2) Å
2
<r2> |
118.888 |
(<r2>)1/2 |
10.904 |