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 |
3762 |
3603 |
43.26 |
|
|
|
2 |
A |
3622 |
3469 |
57.07 |
|
|
|
3 |
A |
3214 |
3078 |
1.57 |
|
|
|
4 |
A |
3131 |
2998 |
8.26 |
|
|
|
5 |
A |
3061 |
2932 |
12.85 |
|
|
|
6 |
A |
1641 |
1571 |
188.79 |
|
|
|
7 |
A |
1485 |
1422 |
19.33 |
|
|
|
8 |
A |
1481 |
1418 |
23.64 |
|
|
|
9 |
A |
1426 |
1365 |
154.35 |
|
|
|
10 |
A |
1389 |
1330 |
65.79 |
|
|
|
11 |
A |
1338 |
1281 |
43.10 |
|
|
|
12 |
A |
1031 |
988 |
3.41 |
|
|
|
13 |
A |
1018 |
975 |
17.02 |
|
|
|
14 |
A |
995 |
953 |
5.93 |
|
|
|
15 |
A |
751 |
719 |
7.46 |
|
|
|
16 |
A |
632 |
605 |
8.47 |
|
|
|
17 |
A |
516 |
494 |
2.20 |
|
|
|
18 |
A |
420 |
402 |
1.32 |
|
|
|
19 |
A |
370 |
355 |
3.06 |
|
|
|
20 |
A |
345 |
331 |
162.34 |
|
|
|
21 |
A |
40 |
39 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15833.6 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 15163.8 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.352 |
|
|
|
2 |
S |
-0.426 |
|
|
|
3 |
C |
-0.480 |
|
|
|
4 |
N |
-0.503 |
|
|
|
5 |
H |
0.181 |
|
|
|
6 |
H |
0.145 |
|
|
|
7 |
H |
0.160 |
|
|
|
8 |
H |
0.278 |
|
|
|
9 |
H |
0.294 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.448 |
1.492 |
0.060 |
4.692 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.827 |
1.107 |
0.085 |
y |
1.107 |
-27.455 |
0.048 |
z |
0.085 |
0.048 |
-32.961 |
|
Traceless |
| x | y | z |
x |
-0.619 |
1.107 |
0.085 |
y |
1.107 |
4.439 |
0.048 |
z |
0.085 |
0.048 |
-3.820 |
|
Polar |
3z2-r2 | -7.641 |
x2-y2 | -3.372 |
xy | 1.107 |
xz | 0.085 |
yz | 0.048 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.756 |
0.616 |
-0.008 |
y |
0.616 |
6.877 |
-0.005 |
z |
-0.008 |
-0.005 |
4.547 |
<r2> (average value of r
2) Å
2
<r2> |
107.197 |
(<r2>)1/2 |
10.354 |