Vibrational Frequencies calculated at SVWN/cc-pVDZ
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' |
3386 |
3360 |
34.68 |
|
|
|
2 |
A' |
3130 |
3106 |
1.31 |
|
|
|
3 |
A' |
3003 |
2979 |
0.24 |
|
|
|
4 |
A' |
1476 |
1465 |
34.07 |
|
|
|
5 |
A' |
1343 |
1332 |
8.83 |
|
|
|
6 |
A' |
1235 |
1225 |
30.10 |
|
|
|
7 |
A' |
1108 |
1099 |
151.62 |
|
|
|
8 |
A' |
918 |
911 |
37.45 |
|
|
|
9 |
A' |
855 |
848 |
75.78 |
|
|
|
10 |
A' |
706 |
701 |
24.39 |
|
|
|
11 |
A' |
680 |
674 |
205.52 |
|
|
|
12 |
A' |
460 |
457 |
48.53 |
|
|
|
13 |
A' |
435 |
431 |
11.78 |
|
|
|
14 |
A' |
275 |
272 |
4.81 |
|
|
|
15 |
A" |
3501 |
3474 |
49.81 |
|
|
|
16 |
A" |
3138 |
3113 |
0.85 |
|
|
|
17 |
A" |
1350 |
1339 |
12.89 |
|
|
|
18 |
A" |
1320 |
1309 |
185.11 |
|
|
|
19 |
A" |
1032 |
1024 |
5.38 |
|
|
|
20 |
A" |
893 |
886 |
2.21 |
|
|
|
21 |
A" |
358 |
356 |
0.09 |
|
|
|
22 |
A" |
301 |
299 |
2.75 |
|
|
|
23 |
A" |
202 |
200 |
0.78 |
|
|
|
24 |
A" |
174 |
173 |
41.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15639.8 cm
-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 15516.2 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 SVWN/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.242 |
|
|
|
2 |
S |
0.635 |
|
|
|
3 |
N |
-0.296 |
|
|
|
4 |
O |
-0.385 |
|
|
|
5 |
O |
-0.385 |
|
|
|
6 |
H |
0.127 |
|
|
|
7 |
H |
0.115 |
|
|
|
8 |
H |
0.115 |
|
|
|
9 |
H |
0.159 |
|
|
|
10 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.405 |
2.707 |
0.000 |
3.049 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.746 |
5.152 |
0.000 |
y |
5.152 |
-36.693 |
0.000 |
z |
0.000 |
0.000 |
-40.126 |
|
Traceless |
| x | y | z |
x |
6.663 |
5.152 |
0.000 |
y |
5.152 |
-0.757 |
0.000 |
z |
0.000 |
0.000 |
-5.906 |
|
Polar |
3z2-r2 | -11.813 |
x2-y2 | 4.946 |
xy | 5.152 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.311 |
0.449 |
0.000 |
y |
0.449 |
6.003 |
0.000 |
z |
0.000 |
0.000 |
6.198 |
<r2> (average value of r
2) Å
2
<r2> |
121.900 |
(<r2>)1/2 |
11.041 |