Vibrational Frequencies calculated at wB97X-D/6-31+G**
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' |
3571 |
3401 |
45.29 |
|
|
|
2 |
A' |
3215 |
3061 |
0.03 |
|
|
|
3 |
A' |
3101 |
2953 |
0.28 |
|
|
|
4 |
A' |
1604 |
1527 |
52.87 |
|
|
|
5 |
A' |
1469 |
1399 |
7.61 |
|
|
|
6 |
A' |
1374 |
1308 |
17.39 |
|
|
|
7 |
A' |
1170 |
1115 |
198.07 |
|
|
|
8 |
A' |
1001 |
954 |
31.34 |
|
|
|
9 |
A' |
893 |
850 |
127.20 |
|
|
|
10 |
A' |
739 |
704 |
12.54 |
|
|
|
11 |
A' |
674 |
642 |
241.11 |
|
|
|
12 |
A' |
502 |
478 |
45.96 |
|
|
|
13 |
A' |
477 |
454 |
17.32 |
|
|
|
14 |
A' |
296 |
282 |
4.79 |
|
|
|
15 |
A" |
3691 |
3515 |
64.11 |
|
|
|
16 |
A" |
3223 |
3069 |
0.06 |
|
|
|
17 |
A" |
1465 |
1395 |
0.98 |
|
|
|
18 |
A" |
1383 |
1317 |
307.63 |
|
|
|
19 |
A" |
1100 |
1048 |
1.62 |
|
|
|
20 |
A" |
990 |
942 |
1.22 |
|
|
|
21 |
A" |
401 |
382 |
0.08 |
|
|
|
22 |
A" |
335 |
319 |
3.30 |
|
|
|
23 |
A" |
223 |
212 |
2.58 |
|
|
|
24 |
A" |
187 |
178 |
39.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16540.6 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 15751.7 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.518 |
|
|
|
2 |
S |
1.181 |
|
|
|
3 |
N |
-0.813 |
|
|
|
4 |
O |
-0.600 |
|
|
|
5 |
O |
-0.600 |
|
|
|
6 |
H |
0.220 |
|
|
|
7 |
H |
0.211 |
|
|
|
8 |
H |
0.211 |
|
|
|
9 |
H |
0.354 |
|
|
|
10 |
H |
0.354 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.858 |
3.193 |
0.000 |
3.694 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.417 |
5.810 |
0.000 |
y |
5.810 |
-36.950 |
0.000 |
z |
0.000 |
0.000 |
-41.541 |
|
Traceless |
| x | y | z |
x |
6.829 |
5.810 |
0.000 |
y |
5.810 |
0.029 |
0.000 |
z |
0.000 |
0.000 |
-6.858 |
|
Polar |
3z2-r2 | -13.716 |
x2-y2 | 4.534 |
xy | 5.810 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.798 |
0.152 |
0.000 |
y |
0.152 |
6.591 |
0.000 |
z |
0.000 |
0.000 |
6.792 |
<r2> (average value of r
2) Å
2
<r2> |
121.064 |
(<r2>)1/2 |
11.003 |