Vibrational Frequencies calculated at B3PW91/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' |
3706 |
3576 |
49.12 |
|
|
|
2 |
A' |
3557 |
3432 |
48.48 |
|
|
|
3 |
A' |
3097 |
2988 |
29.30 |
|
|
|
4 |
A' |
1613 |
1557 |
226.31 |
|
|
|
5 |
A' |
1462 |
1411 |
138.38 |
|
|
|
6 |
A' |
1325 |
1278 |
70.73 |
|
|
|
7 |
A' |
1132 |
1092 |
16.47 |
|
|
|
8 |
A' |
893 |
862 |
12.23 |
|
|
|
9 |
A' |
431 |
416 |
2.51 |
|
|
|
10 |
A" |
958 |
924 |
24.44 |
|
|
|
11 |
A" |
637 |
615 |
5.01 |
|
|
|
12 |
A" |
317 |
306 |
178.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9563.5 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9228.8 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 B3PW91/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.019 |
|
|
|
2 |
S |
-0.245 |
|
|
|
3 |
N |
-0.051 |
|
|
|
4 |
H |
0.074 |
|
|
|
5 |
H |
0.123 |
|
|
|
6 |
H |
0.118 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.315 |
3.101 |
0.000 |
4.540 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.836 |
1.314 |
0.000 |
y |
1.314 |
-22.111 |
0.000 |
z |
0.000 |
0.000 |
-26.774 |
|
Traceless |
| x | y | z |
x |
2.607 |
1.314 |
0.000 |
y |
1.314 |
2.194 |
0.000 |
z |
0.000 |
0.000 |
-4.800 |
|
Polar |
3z2-r2 | -9.600 |
x2-y2 | 0.275 |
xy | 1.314 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.075 |
2.100 |
0.000 |
y |
2.100 |
6.496 |
0.000 |
z |
0.000 |
0.000 |
2.394 |
<r2> (average value of r
2) Å
2
<r2> |
67.133 |
(<r2>)1/2 |
8.193 |