Vibrational Frequencies calculated at B2PLYP/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' |
3331 |
3331 |
2.46 |
116.71 |
0.20 |
0.33 |
2 |
A' |
3304 |
3304 |
1.53 |
85.16 |
0.28 |
0.44 |
3 |
A' |
3289 |
3289 |
1.23 |
94.52 |
0.53 |
0.69 |
4 |
A' |
1508 |
1508 |
11.87 |
3.15 |
0.13 |
0.24 |
5 |
A' |
1449 |
1449 |
41.09 |
24.34 |
0.24 |
0.38 |
6 |
A' |
1343 |
1343 |
14.82 |
7.03 |
0.48 |
0.65 |
7 |
A' |
1248 |
1248 |
13.26 |
2.95 |
0.66 |
0.80 |
8 |
A' |
1168 |
1168 |
5.58 |
8.59 |
0.65 |
0.79 |
9 |
A' |
1016 |
1016 |
1.43 |
4.47 |
0.35 |
0.52 |
10 |
A' |
866 |
866 |
11.16 |
1.26 |
0.28 |
0.44 |
11 |
A' |
797 |
797 |
55.85 |
11.81 |
0.29 |
0.45 |
12 |
A' |
652 |
652 |
2.79 |
7.57 |
0.64 |
0.78 |
13 |
A' |
542 |
542 |
22.08 |
17.43 |
0.34 |
0.51 |
14 |
A" |
966 |
966 |
0.23 |
1.00 |
0.75 |
0.86 |
15 |
A" |
828 |
828 |
73.08 |
0.40 |
0.75 |
0.86 |
16 |
A" |
787 |
787 |
28.11 |
4.18 |
0.75 |
0.86 |
17 |
A" |
621 |
621 |
15.51 |
1.52 |
0.75 |
0.86 |
18 |
A" |
460 |
460 |
0.42 |
0.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12087.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12087.5 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 B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.469 |
|
|
|
2 |
C |
-0.224 |
|
|
|
3 |
C |
-0.580 |
|
|
|
4 |
N |
-0.445 |
|
|
|
5 |
C |
0.051 |
|
|
|
6 |
H |
0.253 |
|
|
|
7 |
H |
0.244 |
|
|
|
8 |
H |
0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.888 |
0.628 |
0.000 |
1.087 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.672 |
-3.544 |
0.000 |
y |
-3.544 |
-38.724 |
-0.001 |
z |
0.000 |
-0.001 |
-39.150 |
|
Traceless |
| x | y | z |
x |
8.265 |
-3.544 |
0.000 |
y |
-3.544 |
-3.813 |
-0.001 |
z |
0.000 |
-0.001 |
-4.452 |
|
Polar |
3z2-r2 | -8.903 |
x2-y2 | 8.052 |
xy | -3.544 |
xz | 0.000 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.824 |
-0.137 |
0.000 |
y |
-0.137 |
8.630 |
0.000 |
z |
0.000 |
0.000 |
2.524 |
<r2> (average value of r
2) Å
2
<r2> |
111.830 |
(<r2>)1/2 |
10.575 |