Jump to
S1C2
Energy calculated at M06-2X/cc-pVTZ
| hartrees |
Energy at 0K | -114.415058 |
Energy at 298.15K | -114.416476 |
HF Energy | -114.415058 |
Nuclear repulsion energy | 30.868520 |
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/cc-pVTZ
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' |
3781 |
3611 |
97.00 |
|
|
|
2 |
A' |
2923 |
2792 |
136.72 |
|
|
|
3 |
A' |
1514 |
1446 |
24.47 |
|
|
|
4 |
A' |
1385 |
1323 |
100.21 |
|
|
|
5 |
A' |
1227 |
1172 |
130.66 |
|
|
|
6 |
A" |
1091 |
1042 |
122.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5959.9 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5692.3 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/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.011 |
0.738 |
0.000 |
O2 |
0.011 |
-0.566 |
0.000 |
H3 |
-1.075 |
0.975 |
0.000 |
H4 |
0.925 |
-0.877 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
C1 | | 1.3039 | 1.1115 | 1.8564 |
O2 | 1.3039 | | 1.8852 | 0.9661 | H3 | 1.1115 | 1.8852 | | 2.7265 | H4 | 1.8564 | 0.9661 | 2.7265 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
108.812 |
|
O2 |
C1 |
H3 |
102.316 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.178 |
|
|
|
2 |
O |
-0.181 |
|
|
|
3 |
H |
0.084 |
|
|
|
4 |
H |
0.275 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.197 |
-1.567 |
0.000 |
1.579 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.146 |
-3.701 |
0.000 |
y |
-3.701 |
-13.640 |
0.000 |
z |
0.000 |
0.000 |
-12.069 |
|
Traceless |
| x | y | z |
x |
1.709 |
-3.701 |
0.000 |
y |
-3.701 |
-2.033 |
0.000 |
z |
0.000 |
0.000 |
0.324 |
|
Polar |
3z2-r2 | 0.648 |
x2-y2 | 2.494 |
xy | -3.701 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.775 |
-0.440 |
0.000 |
y |
-0.440 |
2.781 |
0.000 |
z |
0.000 |
0.000 |
1.891 |
<r2> (average value of r
2) Å
2
<r2> |
17.237 |
(<r2>)1/2 |
4.152 |
Jump to
S1C1
Energy calculated at M06-2X/cc-pVTZ
| hartrees |
Energy at 0K | -114.407471 |
Energy at 298.15K | -114.408880 |
HF Energy | -114.407471 |
Nuclear repulsion energy | 30.785581 |
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/cc-pVTZ
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' |
3646 |
3482 |
22.29 |
|
|
|
2 |
A' |
2817 |
2690 |
190.09 |
|
|
|
3 |
A' |
1483 |
1416 |
51.07 |
|
|
|
4 |
A' |
1384 |
1322 |
97.10 |
|
|
|
5 |
A' |
1249 |
1192 |
33.10 |
|
|
|
6 |
A" |
1021 |
975 |
31.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5799.4 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5539.0 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/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.122 |
0.738 |
0.000 |
O2 |
0.122 |
-0.564 |
0.000 |
H3 |
-0.948 |
1.062 |
0.000 |
H4 |
-0.754 |
-0.984 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
C1 | | 1.3020 | 1.1175 | 1.9319 |
O2 | 1.3020 | | 1.9462 | 0.9713 | H3 | 1.1175 | 1.9462 | | 2.0552 | H4 | 1.9319 | 0.9713 | 2.0552 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
115.626 |
|
O2 |
C1 |
H3 |
106.855 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.116 |
|
|
|
2 |
O |
-0.178 |
|
|
|
3 |
H |
0.048 |
|
|
|
4 |
H |
0.246 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.959 |
-1.611 |
0.000 |
3.369 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.355 |
-0.146 |
0.000 |
y |
-0.146 |
-13.162 |
0.000 |
z |
0.000 |
0.000 |
-12.024 |
|
Traceless |
| x | y | z |
x |
0.238 |
-0.146 |
0.000 |
y |
-0.146 |
-0.972 |
0.000 |
z |
0.000 |
0.000 |
0.735 |
|
Polar |
3z2-r2 | 1.469 |
x2-y2 | 0.807 |
xy | -0.146 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.713 |
0.002 |
0.000 |
y |
0.002 |
3.112 |
0.000 |
z |
0.000 |
0.000 |
1.887 |
<r2> (average value of r
2) Å
2
<r2> |
17.398 |
(<r2>)1/2 |
4.171 |