Vibrational Frequencies calculated at M06-2X/STO-3G
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 |
3823 |
3823 |
24.97 |
|
|
|
2 |
A |
3622 |
3622 |
2.60 |
|
|
|
3 |
A |
3616 |
3616 |
0.25 |
|
|
|
4 |
A |
3473 |
3473 |
4.96 |
|
|
|
5 |
A |
3462 |
3462 |
7.08 |
|
|
|
6 |
A |
3432 |
3432 |
5.08 |
|
|
|
7 |
A |
1679 |
1679 |
6.91 |
|
|
|
8 |
A |
1600 |
1600 |
0.58 |
|
|
|
9 |
A |
1590 |
1590 |
2.03 |
|
|
|
10 |
A |
1464 |
1464 |
47.29 |
|
|
|
11 |
A |
1333 |
1333 |
0.83 |
|
|
|
12 |
A |
1301 |
1301 |
0.28 |
|
|
|
13 |
A |
1279 |
1279 |
2.05 |
|
|
|
14 |
A |
1253 |
1253 |
3.36 |
|
|
|
15 |
A |
1234 |
1234 |
0.96 |
|
|
|
16 |
A |
1222 |
1222 |
1.62 |
|
|
|
17 |
A |
1093 |
1093 |
0.69 |
|
|
|
18 |
A |
1049 |
1049 |
10.18 |
|
|
|
19 |
A |
918 |
918 |
2.78 |
|
|
|
20 |
A |
899 |
899 |
1.23 |
|
|
|
21 |
A |
841 |
841 |
0.48 |
|
|
|
22 |
A |
417 |
417 |
55.53 |
|
|
|
23 |
A |
401 |
401 |
7.03 |
|
|
|
24 |
A |
384 |
384 |
27.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20691.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20691.6 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.005 |
|
|
|
2 |
C |
-0.162 |
|
|
|
3 |
C |
-0.171 |
|
|
|
4 |
O |
-0.250 |
|
|
|
5 |
H |
0.070 |
|
|
|
6 |
H |
0.081 |
|
|
|
7 |
H |
0.088 |
|
|
|
8 |
H |
0.078 |
|
|
|
9 |
H |
0.082 |
|
|
|
10 |
H |
0.178 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.261 |
1.107 |
0.705 |
1.338 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.205 |
-2.406 |
-0.358 |
y |
-2.406 |
-22.790 |
0.048 |
z |
-0.358 |
0.048 |
-22.418 |
|
Traceless |
| x | y | z |
x |
-0.602 |
-2.406 |
-0.358 |
y |
-2.406 |
0.022 |
0.048 |
z |
-0.358 |
0.048 |
0.580 |
|
Polar |
3z2-r2 | 1.160 |
x2-y2 | -0.415 |
xy | -2.406 |
xz | -0.358 |
yz | 0.048 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.118 |
-0.307 |
0.102 |
y |
-0.307 |
2.611 |
0.067 |
z |
0.102 |
0.067 |
2.357 |
<r2> (average value of r
2) Å
2
<r2> |
74.373 |
(<r2>)1/2 |
8.624 |