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' |
3839 |
3839 |
31.04 |
40.71 |
0.29 |
0.45 |
2 |
A' |
3506 |
3506 |
0.91 |
27.67 |
0.69 |
0.82 |
3 |
A' |
3306 |
3306 |
8.88 |
37.58 |
0.03 |
0.06 |
4 |
A' |
1701 |
1701 |
2.59 |
17.21 |
0.75 |
0.86 |
5 |
A' |
1630 |
1630 |
0.37 |
1.85 |
0.68 |
0.81 |
6 |
A' |
1614 |
1614 |
13.23 |
10.52 |
0.73 |
0.84 |
7 |
A' |
1207 |
1207 |
1.31 |
7.06 |
0.38 |
0.55 |
8 |
A' |
1117 |
1117 |
19.17 |
0.74 |
0.75 |
0.86 |
9 |
A" |
3448 |
3448 |
10.32 |
26.07 |
0.75 |
0.86 |
10 |
A" |
1682 |
1682 |
3.07 |
16.47 |
0.75 |
0.86 |
11 |
A" |
1202 |
1202 |
1.61 |
4.60 |
0.75 |
0.86 |
12 |
A" |
150 |
150 |
67.86 |
6.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12200.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12200.2 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 M06-2X/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.123 |
|
|
|
2 |
O |
-0.253 |
|
|
|
3 |
H |
0.079 |
|
|
|
4 |
H |
0.063 |
|
|
|
5 |
H |
0.063 |
|
|
|
6 |
H |
0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.195 |
0.801 |
0.000 |
1.438 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.916 |
-1.372 |
0.000 |
y |
-1.372 |
-12.430 |
0.000 |
z |
0.000 |
0.000 |
-12.330 |
|
Traceless |
| x | y | z |
x |
1.464 |
-1.372 |
0.000 |
y |
-1.372 |
-0.807 |
0.000 |
z |
0.000 |
0.000 |
-0.657 |
|
Polar |
3z2-r2 | -1.314 |
x2-y2 | 1.514 |
xy | -1.372 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.366 |
-0.267 |
0.000 |
y |
-0.267 |
1.434 |
0.000 |
z |
0.000 |
0.000 |
0.854 |
<r2> (average value of r
2) Å
2
<r2> |
23.527 |
(<r2>)1/2 |
4.851 |