Vibrational Frequencies calculated at B3LYP/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' |
3294 |
3169 |
2.43 |
124.38 |
0.17 |
0.29 |
2 |
A' |
3266 |
3142 |
1.73 |
89.48 |
0.28 |
0.43 |
3 |
A' |
3262 |
3138 |
1.66 |
84.30 |
0.66 |
0.80 |
4 |
A' |
1487 |
1430 |
8.61 |
4.44 |
0.17 |
0.29 |
5 |
A' |
1408 |
1355 |
15.34 |
18.00 |
0.22 |
0.36 |
6 |
A' |
1342 |
1291 |
22.46 |
11.82 |
0.41 |
0.59 |
7 |
A' |
1277 |
1229 |
6.56 |
3.32 |
0.65 |
0.78 |
8 |
A' |
1162 |
1118 |
6.70 |
9.63 |
0.68 |
0.81 |
9 |
A' |
1044 |
1004 |
2.52 |
5.80 |
0.30 |
0.46 |
10 |
A' |
893 |
859 |
5.58 |
1.45 |
0.23 |
0.37 |
11 |
A' |
855 |
822 |
58.63 |
9.58 |
0.26 |
0.41 |
12 |
A' |
730 |
703 |
0.85 |
5.89 |
0.75 |
0.86 |
13 |
A' |
619 |
595 |
5.88 |
12.75 |
0.34 |
0.51 |
14 |
A" |
957 |
921 |
0.03 |
1.12 |
0.75 |
0.86 |
15 |
A" |
837 |
805 |
59.99 |
0.56 |
0.75 |
0.86 |
16 |
A" |
776 |
746 |
32.98 |
3.83 |
0.75 |
0.86 |
17 |
A" |
635 |
610 |
14.33 |
1.26 |
0.75 |
0.86 |
18 |
A" |
487 |
469 |
0.01 |
0.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12165.5 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 11703.2 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 B3LYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.380 |
|
|
|
2 |
C |
-0.165 |
|
|
|
3 |
C |
-0.465 |
|
|
|
4 |
N |
-0.461 |
|
|
|
5 |
C |
0.024 |
|
|
|
6 |
H |
0.239 |
|
|
|
7 |
H |
0.229 |
|
|
|
8 |
H |
0.221 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.009 |
1.170 |
0.000 |
1.545 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.738 |
-3.560 |
0.000 |
y |
-3.560 |
-37.488 |
0.000 |
z |
0.000 |
0.000 |
-38.435 |
|
Traceless |
| x | y | z |
x |
7.224 |
-3.560 |
0.000 |
y |
-3.560 |
-2.902 |
0.000 |
z |
0.000 |
0.000 |
-4.321 |
|
Polar |
3z2-r2 | -8.643 |
x2-y2 | 6.751 |
xy | -3.560 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.776 |
-0.210 |
0.000 |
y |
-0.210 |
8.410 |
0.000 |
z |
0.000 |
0.000 |
2.768 |
<r2> (average value of r
2) Å
2
<r2> |
107.560 |
(<r2>)1/2 |
10.371 |