Jump to
S1C2
Energy calculated at M06-2X/6-311G**
| hartrees |
Energy at 0K | -151.900794 |
Energy at 298.15K | |
HF Energy | -151.900794 |
Nuclear repulsion energy | 52.741262 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at M06-2X/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3493 |
3493 |
134.84 |
42.29 |
0.28 |
0.43 |
2 |
Σ |
2147 |
2147 |
309.74 |
1.72 |
0.75 |
0.86 |
3 |
Σ |
1340 |
1340 |
27.14 |
32.39 |
0.24 |
0.38 |
4 |
Π |
593 |
593 |
0.17 |
1.37 |
0.75 |
0.86 |
4 |
Π |
543 |
543 |
11.74 |
1.60 |
0.75 |
0.86 |
5 |
Π |
462 |
462 |
21.43 |
0.27 |
0.75 |
0.86 |
5 |
Π |
197i |
197i |
146.70 |
6.80 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4190.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4190.4 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.
Geometric Data calculated at M06-2X/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.022 |
C2 |
0.000 |
0.000 |
-1.236 |
O3 |
0.000 |
0.000 |
1.198 |
H4 |
0.000 |
0.000 |
-2.298 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2580 | 1.1763 | 2.3197 |
C2 | 1.2580 | | 2.4343 | 1.0617 | O3 | 1.1763 | 2.4343 | | 3.4960 | H4 | 2.3197 | 1.0617 | 3.4960 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
180.000 |
|
C2 |
C1 |
O3 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.243 |
|
|
|
2 |
C |
-0.167 |
|
|
|
3 |
O |
-0.257 |
|
|
|
4 |
H |
0.181 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.153 |
2.153 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.156 |
0.000 |
0.000 |
y |
0.000 |
-17.867 |
0.000 |
z |
0.000 |
0.000 |
-14.849 |
|
Traceless |
| x | y | z |
x |
0.202 |
0.000 |
0.000 |
y |
0.000 |
-2.364 |
0.000 |
z |
0.000 |
0.000 |
2.162 |
|
Polar |
3z2-r2 | 4.324 |
x2-y2 | 1.711 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.607 |
0.000 |
0.000 |
y |
0.000 |
1.704 |
0.000 |
z |
0.000 |
0.000 |
5.521 |
<r2> (average value of r
2) Å
2
<r2> |
36.111 |
(<r2>)1/2 |
6.009 |
Jump to
S1C1
Energy calculated at M06-2X/6-311G**
| hartrees |
Energy at 0K | -151.901410 |
Energy at 298.15K | |
HF Energy | -151.901410 |
Nuclear repulsion energy | 52.666614 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at M06-2X/6-311G**
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' |
3415 |
3415 |
77.45 |
60.16 |
0.37 |
0.54 |
2 |
A' |
2143 |
2143 |
392.52 |
1.81 |
0.66 |
0.80 |
3 |
A' |
1310 |
1310 |
10.06 |
30.39 |
0.30 |
0.47 |
4 |
A' |
583 |
583 |
6.87 |
5.46 |
0.64 |
0.78 |
5 |
A' |
353 |
353 |
248.07 |
7.19 |
0.11 |
0.19 |
6 |
A" |
523 |
523 |
6.18 |
2.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4163.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4163.5 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.
Geometric Data calculated at M06-2X/6-311G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.040 |
0.000 |
C2 |
0.944 |
-0.824 |
0.000 |
O3 |
-0.959 |
0.707 |
0.000 |
H4 |
2.005 |
-0.951 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2797 | 1.1683 | 2.2362 |
C2 | 1.2797 | | 2.4426 | 1.0680 | O3 | 1.1683 | 2.4426 | | 3.3960 | H4 | 2.2362 | 1.0680 | 3.3960 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
144.396 |
|
C2 |
C1 |
O3 |
172.404 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.280 |
|
|
|
2 |
C |
-0.235 |
|
|
|
3 |
O |
-0.243 |
|
|
|
4 |
H |
0.198 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.874 |
-0.141 |
0.000 |
1.880 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.813 |
-0.151 |
0.000 |
y |
-0.151 |
-18.975 |
0.000 |
z |
0.000 |
0.000 |
-16.235 |
|
Traceless |
| x | y | z |
x |
2.792 |
-0.151 |
0.000 |
y |
-0.151 |
-3.451 |
0.000 |
z |
0.000 |
0.000 |
0.659 |
|
Polar |
3z2-r2 | 1.319 |
x2-y2 | 4.162 |
xy | -0.151 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.041 |
-1.861 |
0.000 |
y |
-1.861 |
3.480 |
0.000 |
z |
0.000 |
0.000 |
2.184 |
<r2> (average value of r
2) Å
2
<r2> |
36.127 |
(<r2>)1/2 |
6.011 |