CCCBDB calculation results Page

using model chemistry: BLYP/STO-3G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CI	¹A_G

State

Conformation

minimum conformation

conformer description

state description

yes

¹A_G

Conformer 1 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/STO-3G

Rotational Constants (cm^-1) from geometry optimized at BLYP/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CI)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-335.036122
Energy at 298.15K	-335.043479
HF Energy	-335.036122
Nuclear repulsion energy	234.899053

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3374	3121	0.00
2	A_g	3366	3114	0.00
3	A_g	3179	2941	0.00
4	A_g	1591	1472	0.00
5	A_g	1580	1462	0.00
6	A_g	1422	1316	0.00
7	A_g	1397	1292	0.00
8	A_g	1107	1024	0.00
9	A_g	1050	971	0.00
10	A_g	839	777	0.00
11	A_g	529	490	0.00
12	A_g	484	448	0.00
13	A_g	391	362	0.00
14	A_g	198	183	0.00
15	A_g	166	153	0.00
16	A_u	3374	3122	1.06
17	A_u	3366	3114	2.20
18	A_u	3180	2942	1.19
19	A_u	1591	1472	10.37
20	A_u	1580	1462	6.19
21	A_u	1460	1351	13.82
22	A_u	1357	1255	63.50
23	A_u	1082	1001	35.99
24	A_u	1013	937	2.67
25	A_u	813	752	25.10
26	A_u	452	418	1.49
27	A_u	298	276	7.90
28	A_u	172	159	0.88
29	A_u	149	138	8.57
30	A_u	48	45	4.48

Unscaled Zero Point Vibrational Energy (zpe) 20303.3 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 18784.7 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.

Rotational Constants (cm^-1) from geometry optimized at BLYP/STO-3G

A	B	C
0.15653	0.09695	0.06259

See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/STO-3G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.785	-0.310	0.303
N2	-0.785	0.310	-0.303
O3	1.122	-1.528	-0.081
O4	-1.122	1.528	0.081
C5	1.832	0.854	-0.044
C6	-1.832	-0.854	0.044
H7	2.367	0.626	-0.990
H8	1.231	1.786	-0.127
H9	2.548	0.924	0.802
H10	-2.548	-0.924	-0.802
H11	-1.231	-1.786	0.127
H12	-2.367	-0.626	0.990

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.7939	1.3204	2.6581	1.6033	2.6854	2.2476	2.1852	2.2093	3.5651	2.5043	3.2421
N2	1.7939		2.6581	1.3204	2.6854	1.6033	3.2421	2.5043	3.5651	2.2093	2.1852	2.2476
O3	1.3204	2.6581		3.7948	2.4855	3.0324	2.6489	3.3154	2.9708	3.7890	2.3760	3.7600
O4	2.6581	1.3204	3.7948		3.0324	2.4855	3.7600	2.3760	3.7890	2.9708	3.3154	2.6489
C5	1.6033	2.6854	2.4855	3.0324		4.0430	1.1111	1.1117	1.1109	4.7876	4.0465	4.5708
C6	2.6854	1.6033	3.0324	2.4855	4.0430		4.5708	4.0465	4.7876	1.1109	1.1117	1.1111
H7	2.2476	3.2421	2.6489	3.7600	1.1111	4.5708		1.8390	1.8261	5.1576	4.4732	5.2828
H8	2.1852	2.5043	3.3154	2.3760	1.1117	4.0465	1.8390		1.8279	4.6987	4.3445	4.4732
H9	2.2093	3.5651	2.9708	3.7890	1.1109	4.7876	1.8261	1.8279		5.6536	4.6987	5.1576
H10	3.5651	2.2093	3.7890	2.9708	4.7876	1.1109	5.1576	4.6987	5.6536		1.8279	1.8261
H11	2.5043	2.1852	2.3760	3.3154	4.0465	1.1117	4.4732	4.3445	4.6987	1.8279		1.8390
H12	3.2421	2.2476	3.7600	2.6489	4.5708	1.1111	5.2828	4.4732	5.1576	1.8261	1.8390

picture of (E)-Azodioxymethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	116.371	N1	N2	C6	104.319
N1	C5	H7	110.477	N1	C5	H8	105.761
N1	C5	H9	107.584	N2	N1	O3	116.371
N2	N1	C5	104.319	N2	C6	H10	107.584
N2	C6	H11	105.761	N2	C6	H12	110.477
O3	N1	C5	116.116	O4	N2	C6	116.116
H7	C5	H8	111.651	H7	C5	H9	110.537
H8	C5	H9	110.652	H10	C6	H11	110.652
H10	C6	H12	110.537	H11	C6	H12	111.651

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.019
2	N	-0.019
3	O	-0.101
4	O	-0.101
5	C	-0.163
6	C	-0.163
7	H	0.091
8	H	0.100
9	H	0.091
10	H	0.091
11	H	0.100
12	H	0.091

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.634	4.032	0.096
y	4.032	-34.632	-0.238
z	0.096	-0.238	-32.061

Traceless
	x	y	z
x	4.712	4.032	0.096
y	4.032	-4.284	-0.238
z	0.096	-0.238	-0.428

Polar
3z²-r²	-0.856
x²-y²	5.998
xy	4.032
xz	0.096
yz	-0.238

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.592	-0.673	0.282
y	-0.673	5.360	0.135
z	0.282	0.135	2.331

<r²> (average value of r²) Å²

<r²>	177.122
(<r²>)^1/2	13.309

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2H6N2O2 ((E)-Azodioxymethane)

using model chemistry: BLYP/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

All results from a given calculation for C₂H₆N₂O₂ ((E)-Azodioxymethane)