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 |
3163 |
3052 |
19.30 |
|
|
|
2 |
A |
3158 |
3047 |
5.90 |
|
|
|
3 |
A |
3131 |
3021 |
1.59 |
|
|
|
4 |
A |
3129 |
3019 |
4.04 |
|
|
|
5 |
A |
3123 |
3014 |
18.34 |
|
|
|
6 |
A |
3096 |
2987 |
10.16 |
|
|
|
7 |
A |
3067 |
2959 |
0.43 |
|
|
|
8 |
A |
3059 |
2951 |
18.43 |
|
|
|
9 |
A |
1768 |
1706 |
250.86 |
|
|
|
10 |
A |
1568 |
1513 |
5.45 |
|
|
|
11 |
A |
1560 |
1506 |
11.13 |
|
|
|
12 |
A |
1542 |
1488 |
18.69 |
|
|
|
13 |
A |
1533 |
1480 |
0.52 |
|
|
|
14 |
A |
1516 |
1463 |
28.12 |
|
|
|
15 |
A |
1467 |
1416 |
8.36 |
|
|
|
16 |
A |
1436 |
1385 |
28.51 |
|
|
|
17 |
A |
1317 |
1271 |
30.74 |
|
|
|
18 |
A |
1311 |
1265 |
0.12 |
|
|
|
19 |
A |
1129 |
1089 |
119.14 |
|
|
|
20 |
A |
1089 |
1051 |
6.12 |
|
|
|
21 |
A |
1071 |
1033 |
4.65 |
|
|
|
22 |
A |
1060 |
1023 |
1.21 |
|
|
|
23 |
A |
983 |
949 |
8.57 |
|
|
|
24 |
A |
926 |
894 |
83.66 |
|
|
|
25 |
A |
810 |
781 |
7.61 |
|
|
|
26 |
A |
636 |
614 |
0.55 |
|
|
|
27 |
A |
568 |
548 |
87.19 |
|
|
|
28 |
A |
513 |
495 |
1.34 |
|
|
|
29 |
A |
414 |
400 |
6.10 |
|
|
|
30 |
A |
344 |
332 |
0.40 |
|
|
|
31 |
A |
293 |
283 |
2.83 |
|
|
|
32 |
A |
250 |
241 |
0.05 |
|
|
|
33 |
A |
164 |
158 |
0.48 |
|
|
|
34 |
A |
149 |
144 |
0.82 |
|
|
|
35 |
A |
80 |
77 |
0.10 |
|
|
|
36 |
A |
59 |
57 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25241.9 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 24355.9 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 |
O |
-0.408 |
|
|
-0.386 |
2 |
C |
0.184 |
|
|
0.646 |
3 |
S |
0.264 |
|
|
-0.362 |
4 |
H |
0.231 |
|
|
0.194 |
5 |
H |
0.240 |
|
|
0.198 |
6 |
H |
0.231 |
|
|
0.194 |
7 |
C |
-0.640 |
|
|
-0.674 |
8 |
H |
0.227 |
|
|
0.085 |
9 |
H |
0.227 |
|
|
0.085 |
10 |
C |
-0.632 |
|
|
-0.015 |
11 |
H |
0.215 |
|
|
0.126 |
12 |
H |
0.204 |
|
|
0.080 |
13 |
H |
0.215 |
|
|
0.127 |
14 |
C |
-0.560 |
|
|
-0.297 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.024 |
3.757 |
0.000 |
4.268 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-2.021 |
3.720 |
0.000 |
4.234 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.838 |
3.497 |
0.002 |
y |
3.497 |
-45.432 |
0.000 |
z |
0.002 |
0.000 |
-44.598 |
|
Traceless |
| x | y | z |
x |
-0.823 |
3.497 |
0.002 |
y |
3.497 |
-0.214 |
0.000 |
z |
0.002 |
0.000 |
1.037 |
|
Polar |
3z2-r2 | 2.075 |
x2-y2 | -0.406 |
xy | 3.497 |
xz | 0.002 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.705 |
-0.125 |
-0.001 |
y |
-0.125 |
8.344 |
-0.000 |
z |
-0.001 |
-0.000 |
5.623 |
<r2> (average value of r
2) Å
2
<r2> |
262.655 |
(<r2>)1/2 |
16.207 |