Vibrational Frequencies calculated at B97D3/6-31+G**
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 |
3140 |
3086 |
2.81 |
|
|
|
2 |
A |
3137 |
3083 |
1.51 |
|
|
|
3 |
A |
3104 |
3050 |
12.83 |
|
|
|
4 |
A |
3085 |
3032 |
3.33 |
|
|
|
5 |
A |
3072 |
3020 |
17.60 |
|
|
|
6 |
A |
3025 |
2973 |
5.60 |
|
|
|
7 |
A |
3023 |
2971 |
4.09 |
|
|
|
8 |
A |
3003 |
2951 |
23.65 |
|
|
|
9 |
A |
1481 |
1456 |
7.56 |
|
|
|
10 |
A |
1475 |
1450 |
9.42 |
|
|
|
11 |
A |
1439 |
1414 |
10.00 |
|
|
|
12 |
A |
1435 |
1411 |
3.79 |
|
|
|
13 |
A |
1430 |
1405 |
3.30 |
|
|
|
14 |
A |
1389 |
1366 |
3.08 |
|
|
|
15 |
A |
1314 |
1291 |
11.28 |
|
|
|
16 |
A |
1280 |
1258 |
33.84 |
|
|
|
17 |
A |
1248 |
1227 |
90.43 |
|
|
|
18 |
A |
1231 |
1210 |
107.42 |
|
|
|
19 |
A |
1084 |
1065 |
125.55 |
|
|
|
20 |
A |
1056 |
1037 |
1.57 |
|
|
|
21 |
A |
1030 |
1012 |
37.49 |
|
|
|
22 |
A |
967 |
950 |
3.91 |
|
|
|
23 |
A |
947 |
931 |
20.38 |
|
|
|
24 |
A |
941 |
925 |
3.89 |
|
|
|
25 |
A |
777 |
763 |
33.93 |
|
|
|
26 |
A |
689 |
677 |
43.18 |
|
|
|
27 |
A |
598 |
588 |
11.61 |
|
|
|
28 |
A |
464 |
456 |
16.35 |
|
|
|
29 |
A |
415 |
407 |
23.84 |
|
|
|
30 |
A |
376 |
370 |
7.18 |
|
|
|
31 |
A |
299 |
294 |
1.09 |
|
|
|
32 |
A |
270 |
266 |
1.31 |
|
|
|
33 |
A |
220 |
217 |
1.89 |
|
|
|
34 |
A |
202 |
199 |
1.00 |
|
|
|
35 |
A |
190 |
187 |
0.10 |
|
|
|
36 |
A |
72 |
71 |
2.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24453.3 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 24032.7 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 B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.516 |
|
|
|
2 |
H |
0.201 |
|
|
|
3 |
H |
0.171 |
|
|
|
4 |
H |
0.157 |
|
|
|
5 |
C |
-0.319 |
|
|
|
6 |
H |
0.213 |
|
|
|
7 |
H |
0.193 |
|
|
|
8 |
C |
-0.502 |
|
|
|
9 |
H |
0.196 |
|
|
|
10 |
H |
0.219 |
|
|
|
11 |
H |
0.197 |
|
|
|
12 |
S |
0.803 |
|
|
|
13 |
O |
-0.503 |
|
|
|
14 |
O |
-0.510 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.329 |
2.865 |
-2.160 |
4.894 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.852 |
-5.289 |
-1.315 |
y |
-5.289 |
-42.315 |
-0.599 |
z |
-1.315 |
-0.599 |
-48.995 |
|
Traceless |
| x | y | z |
x |
0.803 |
-5.289 |
-1.315 |
y |
-5.289 |
4.608 |
-0.599 |
z |
-1.315 |
-0.599 |
-5.411 |
|
Polar |
3z2-r2 | -10.822 |
x2-y2 | -2.537 |
xy | -5.289 |
xz | -1.315 |
yz | -0.599 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.552 |
-0.107 |
0.140 |
y |
-0.107 |
9.491 |
0.075 |
z |
0.140 |
0.075 |
9.125 |
<r2> (average value of r
2) Å
2
<r2> |
195.702 |
(<r2>)1/2 |
13.989 |