Vibrational Frequencies calculated at B1B95/aug-cc-pVDZ
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 |
3218 |
3083 |
0.72 |
|
|
|
2 |
A |
3212 |
3077 |
0.87 |
|
|
|
3 |
A |
3182 |
3048 |
6.37 |
|
|
|
4 |
A |
3166 |
3033 |
3.29 |
|
|
|
5 |
A |
3156 |
3023 |
10.14 |
|
|
|
6 |
A |
3101 |
2971 |
3.91 |
|
|
|
7 |
A |
3091 |
2960 |
2.30 |
|
|
|
8 |
A |
3079 |
2949 |
14.87 |
|
|
|
9 |
A |
1485 |
1423 |
6.74 |
|
|
|
10 |
A |
1473 |
1411 |
8.17 |
|
|
|
11 |
A |
1433 |
1372 |
10.51 |
|
|
|
12 |
A |
1427 |
1367 |
0.50 |
|
|
|
13 |
A |
1418 |
1359 |
4.94 |
|
|
|
14 |
A |
1387 |
1329 |
1.65 |
|
|
|
15 |
A |
1307 |
1252 |
22.71 |
|
|
|
16 |
A |
1289 |
1235 |
124.15 |
|
|
|
17 |
A |
1268 |
1215 |
84.83 |
|
|
|
18 |
A |
1238 |
1186 |
16.44 |
|
|
|
19 |
A |
1107 |
1061 |
137.20 |
|
|
|
20 |
A |
1089 |
1043 |
1.65 |
|
|
|
21 |
A |
1042 |
998 |
9.32 |
|
|
|
22 |
A |
983 |
941 |
2.49 |
|
|
|
23 |
A |
949 |
909 |
27.07 |
|
|
|
24 |
A |
932 |
893 |
5.49 |
|
|
|
25 |
A |
786 |
753 |
46.37 |
|
|
|
26 |
A |
717 |
687 |
14.24 |
|
|
|
27 |
A |
645 |
618 |
9.38 |
|
|
|
28 |
A |
469 |
450 |
18.86 |
|
|
|
29 |
A |
425 |
407 |
31.87 |
|
|
|
30 |
A |
384 |
367 |
7.52 |
|
|
|
31 |
A |
310 |
297 |
0.64 |
|
|
|
32 |
A |
271 |
260 |
1.38 |
|
|
|
33 |
A |
256 |
245 |
3.82 |
|
|
|
34 |
A |
201 |
192 |
0.76 |
|
|
|
35 |
A |
178 |
171 |
0.34 |
|
|
|
36 |
A |
83 |
80 |
2.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24878.6 cm
-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 23831.2 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 B1B95/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.702 |
|
|
|
2 |
H |
-0.148 |
|
|
|
3 |
H |
-0.181 |
|
|
|
4 |
H |
-0.231 |
|
|
|
5 |
C |
0.359 |
|
|
|
6 |
H |
-0.175 |
|
|
|
7 |
H |
-0.234 |
|
|
|
8 |
C |
0.408 |
|
|
|
9 |
H |
-0.112 |
|
|
|
10 |
H |
-0.093 |
|
|
|
11 |
H |
-0.100 |
|
|
|
12 |
S |
1.662 |
|
|
|
13 |
O |
-0.936 |
|
|
|
14 |
O |
-0.921 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.353 |
2.900 |
-2.311 |
4.999 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.548 |
-5.447 |
-1.352 |
y |
-5.447 |
-41.917 |
-0.739 |
z |
-1.352 |
-0.739 |
-48.695 |
|
Traceless |
| x | y | z |
x |
0.758 |
-5.447 |
-1.352 |
y |
-5.447 |
4.705 |
-0.739 |
z |
-1.352 |
-0.739 |
-5.463 |
|
Polar |
3z2-r2 | -10.925 |
x2-y2 | -2.631 |
xy | -5.447 |
xz | -1.352 |
yz | -0.739 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.705 |
-0.129 |
0.104 |
y |
-0.129 |
9.680 |
0.045 |
z |
0.104 |
0.045 |
9.171 |
<r2> (average value of r
2) Å
2
<r2> |
191.981 |
(<r2>)1/2 |
13.856 |