Vibrational Frequencies calculated at M06-2X/6-31G*
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 |
3186 |
3017 |
3.42 |
|
|
|
2 |
A |
3173 |
3005 |
0.38 |
|
|
|
3 |
A |
3161 |
2994 |
4.66 |
|
|
|
4 |
A |
3117 |
2952 |
19.72 |
|
|
|
5 |
A |
3100 |
2936 |
11.01 |
|
|
|
6 |
A |
3090 |
2926 |
3.11 |
|
|
|
7 |
A |
1909 |
1807 |
220.19 |
|
|
|
8 |
A |
1521 |
1440 |
2.63 |
|
|
|
9 |
A |
1475 |
1396 |
4.75 |
|
|
|
10 |
A |
1473 |
1395 |
13.54 |
|
|
|
11 |
A |
1327 |
1257 |
7.63 |
|
|
|
12 |
A |
1317 |
1247 |
19.85 |
|
|
|
13 |
A |
1249 |
1183 |
31.29 |
|
|
|
14 |
A |
1238 |
1172 |
3.62 |
|
|
|
15 |
A |
1183 |
1121 |
9.69 |
|
|
|
16 |
A |
1168 |
1106 |
41.24 |
|
|
|
17 |
A |
1113 |
1054 |
3.97 |
|
|
|
18 |
A |
1018 |
964 |
7.58 |
|
|
|
19 |
A |
990 |
938 |
1.00 |
|
|
|
20 |
A |
887 |
840 |
7.14 |
|
|
|
21 |
A |
847 |
802 |
2.00 |
|
|
|
22 |
A |
811 |
768 |
0.70 |
|
|
|
23 |
A |
746 |
706 |
5.32 |
|
|
|
24 |
A |
703 |
665 |
0.74 |
|
|
|
25 |
A |
566 |
536 |
4.19 |
|
|
|
26 |
A |
492 |
466 |
5.40 |
|
|
|
27 |
A |
451 |
427 |
5.54 |
|
|
|
28 |
A |
430 |
408 |
3.32 |
|
|
|
29 |
A |
194 |
184 |
2.13 |
|
|
|
30 |
A |
64 |
60 |
11.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20997.8 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 19884.9 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 M06-2X/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.440 |
|
|
|
2 |
C |
-0.387 |
|
|
|
3 |
H |
0.205 |
|
|
|
4 |
H |
0.213 |
|
|
|
5 |
C |
-0.482 |
|
|
|
6 |
H |
0.201 |
|
|
|
7 |
H |
0.209 |
|
|
|
8 |
C |
-0.546 |
|
|
|
9 |
S |
0.122 |
|
|
|
10 |
H |
0.230 |
|
|
|
11 |
O |
-0.428 |
|
|
|
12 |
H |
0.223 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.041 |
1.299 |
0.419 |
1.717 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-53.351 |
1.119 |
0.371 |
y |
1.119 |
-38.283 |
-0.028 |
z |
0.371 |
-0.028 |
-41.922 |
|
Traceless |
| x | y | z |
x |
-13.249 |
1.119 |
0.371 |
y |
1.119 |
9.353 |
-0.028 |
z |
0.371 |
-0.028 |
3.896 |
|
Polar |
3z2-r2 | 7.791 |
x2-y2 | -15.068 |
xy | 1.119 |
xz | 0.371 |
yz | -0.028 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.600 |
0.120 |
-0.215 |
y |
0.120 |
8.891 |
0.053 |
z |
-0.215 |
0.053 |
6.348 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |