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 |
3201 |
3089 |
4.52 |
|
|
|
2 |
A |
3177 |
3066 |
5.71 |
|
|
|
3 |
A |
3086 |
2977 |
11.72 |
|
|
|
4 |
A |
1533 |
1479 |
0.20 |
|
|
|
5 |
A |
1527 |
1473 |
11.49 |
|
|
|
6 |
A |
1387 |
1339 |
1.79 |
|
|
|
7 |
A |
993 |
958 |
2.93 |
|
|
|
8 |
A |
985 |
951 |
6.06 |
|
|
|
9 |
A |
628 |
606 |
1.98 |
|
|
|
10 |
A |
420 |
406 |
0.01 |
|
|
|
11 |
A |
191 |
185 |
0.99 |
|
|
|
12 |
A |
112 |
108 |
0.04 |
|
|
|
13 |
A |
72 |
70 |
1.82 |
|
|
|
14 |
B |
3201 |
3089 |
5.16 |
|
|
|
15 |
B |
3176 |
3065 |
0.80 |
|
|
|
16 |
B |
3085 |
2977 |
8.26 |
|
|
|
17 |
B |
1538 |
1484 |
25.59 |
|
|
|
18 |
B |
1522 |
1468 |
16.59 |
|
|
|
19 |
B |
1380 |
1332 |
6.52 |
|
|
|
20 |
B |
996 |
961 |
19.83 |
|
|
|
21 |
B |
982 |
948 |
4.31 |
|
|
|
22 |
B |
627 |
605 |
1.58 |
|
|
|
23 |
B |
222 |
214 |
1.89 |
|
|
|
24 |
B |
129 |
125 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17084.6 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 16484.9 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 |
0.070 |
|
|
-0.114 |
2 |
S |
0.070 |
|
|
-0.108 |
3 |
C |
-0.784 |
|
|
-0.346 |
4 |
C |
-0.784 |
|
|
-0.389 |
5 |
H |
0.237 |
|
|
0.174 |
6 |
H |
0.231 |
|
|
0.146 |
7 |
H |
0.247 |
|
|
0.140 |
8 |
H |
0.237 |
|
|
0.188 |
9 |
H |
0.231 |
|
|
0.158 |
10 |
H |
0.247 |
|
|
0.151 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.542 |
2.542 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.003 |
-0.010 |
2.521 |
2.521 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.941 |
3.937 |
0.000 |
y |
3.937 |
-38.664 |
0.000 |
z |
0.000 |
0.000 |
-41.670 |
|
Traceless |
| x | y | z |
x |
1.226 |
3.937 |
0.000 |
y |
3.937 |
1.642 |
0.000 |
z |
0.000 |
0.000 |
-2.868 |
|
Polar |
3z2-r2 | -5.735 |
x2-y2 | -0.277 |
xy | 3.937 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.658 |
0.001 |
-0.727 |
y |
0.001 |
6.574 |
-0.001 |
z |
-0.727 |
-0.001 |
6.310 |
<r2> (average value of r
2) Å
2
<r2> |
169.821 |
(<r2>)1/2 |
13.032 |