CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	CI	¹A_G

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-339.582794
Energy at 298.15K	-339.591677
HF Energy	-339.582794
Nuclear repulsion energy	258.148766

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3149	3101	0.00
2	A_g	3013	2967	0.00
3	A_g	1501	1478	0.00
4	A_g	1419	1397	0.00
5	A_g	1393	1372	0.00
6	A_g	1313	1293	0.00
7	A_g	1077	1061	0.00
8	A_g	750	739	0.00
9	A_g	598	589	0.00
10	A_g	401	395	0.00
11	A_u	3083	3036	13.47
12	A_u	1437	1415	23.10
13	A_u	1100	1083	0.01
14	A_u	323	318	4.84
15	A_u	174	172	10.28
16	A_u	114	112	4.68
17	B_g	3083	3035	0.00
18	B_g	1435	1413	0.00
19	B_g	1074	1057	0.00
20	B_g	467	460	0.00
21	B_g	150	147	0.00
22	B_u	3150	3101	1.17
23	B_u	3014	2967	15.13
24	B_u	1450	1428	0.62
25	B_u	1399	1378	27.52
26	B_u	1311	1291	340.00
27	B_u	1121	1103	60.05
28	B_u	917	903	24.29
29	B_u	536	528	32.17
30	B_u	291	287	21.83

Unscaled Zero Point Vibrational Energy (zpe) 20119.9 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 19812.1 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 B97D3/aug-cc-pVTZ

A	B	C
0.17394	0.12968	0.07642

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.065	0.657	0.000
N2	0.065	-0.657	0.000
O3	-1.197	1.218	0.000
O4	1.197	-1.218	0.000
C5	1.197	1.422	0.000
C6	-1.197	-1.422	0.000
H7	0.903	2.468	0.000
H8	1.780	1.160	0.886
H9	1.780	1.160	-0.886
H10	-0.903	-2.468	0.000
H11	-1.780	-1.160	0.886
H12	-1.780	-1.160	-0.886

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.3204	1.2637	2.2600	1.4762	2.3676	2.0538	2.1078	2.1078	3.2357	2.6512	2.6512
N2	1.3204		2.2600	1.2637	2.3676	1.4762	3.2357	2.6512	2.6512	2.0538	2.1078	2.1078
O3	1.2637	2.2600		3.4155	2.4037	2.6397	2.4448	3.1072	3.1072	3.6975	2.6035	2.6035
O4	2.2600	1.2637	3.4155		2.6397	2.4037	3.6975	2.6035	2.6035	2.4448	3.1072	3.1072
C5	1.4762	2.3676	2.4037	2.6397		3.7184	1.0867	1.0923	1.0923	4.4213	4.0398	4.0398
C6	2.3676	1.4762	2.6397	2.4037	3.7184		4.4213	4.0398	4.0398	1.0867	1.0923	1.0923
H7	2.0538	3.2357	2.4448	3.6975	1.0867	4.4213		1.8070	1.8070	5.2566	4.5990	4.5990
H8	2.1078	2.6512	3.1072	2.6035	1.0923	4.0398	1.8070		1.7721	4.5990	4.2497	4.6044
H9	2.1078	2.6512	3.1072	2.6035	1.0923	4.0398	1.8070	1.7721		4.5990	4.6044	4.2497
H10	3.2357	2.0538	3.6975	2.4448	4.4213	1.0867	5.2566	4.5990	4.5990		1.8070	1.8070
H11	2.6512	2.1078	2.6035	3.1072	4.0398	1.0923	4.5990	4.2497	4.6044	1.8070		1.7721
H12	2.6512	2.1078	2.6035	3.1072	4.0398	1.0923	4.5990	4.6044	4.2497	1.8070	1.7721

picture of (E)-Azodioxymethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	121.978	N1	N2	C6	115.577
N1	C5	H7	105.510	N1	C5	H8	109.380
N1	C5	H9	109.380	N2	N1	O3	121.978
N2	N1	C5	115.577	N2	C6	H10	105.510
N2	C6	H11	109.380	N2	C6	H12	109.380
O3	N1	C5	122.445	O4	N2	C6	122.445
H7	C5	H8	112.045	H7	C5	H9	112.045
H8	C5	H9	108.414	H10	C6	H11	112.045
H10	C6	H12	112.045	H11	C6	H12	108.414

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	0.650
2	N	0.650
3	O	-0.874
4	O	-0.874
5	C	-0.384
6	C	-0.384
7	H	0.200
8	H	0.204
9	H	0.204
10	H	0.200
11	H	0.204
12	H	0.204

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	-37.776	9.972	0.000
y	9.972	-35.710	0.000
z	0.000	0.000	-34.726

Traceless
	x	y	z
x	-2.558	9.972	0.000
y	9.972	0.541	0.000
z	0.000	0.000	2.017

Polar
3z²-r²	4.034
x²-y²	-2.066
xy	9.972
xz	0.000
yz	0.000

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

	x	y	z
x	9.676	-0.492	0.000
y	-0.492	11.008	0.000
z	0.000	0.000	6.143

<r²> (average value of r²) Å²

<r²>	151.788
(<r²>)^1/2	12.320

Conformer 2 (CI)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-339.582791
Energy at 298.15K	-339.591663
HF Energy	-339.582791
Nuclear repulsion energy	258.137054

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3148	3099	0.00
2	A_g	3082	3035	0.00
3	A_g	3013	2967	0.00
4	A_g	1501	1478	0.00
5	A_g	1434	1412	0.00
6	A_g	1418	1396	0.00
7	A_g	1392	1371	0.00
8	A_g	1311	1291	0.00
9	A_g	1076	1060	0.00
10	A_g	1072	1056	0.00
11	A_g	750	738	0.00
12	A_g	598	589	0.00
13	A_g	466	459	0.00
14	A_g	400	394	0.00
15	A_g	150	148	0.00
16	A_u	3148	3100	1.15
17	A_u	3083	3035	13.48
18	A_u	3013	2967	15.19
19	A_u	1450	1428	0.68
20	A_u	1437	1415	23.12
21	A_u	1397	1376	29.54
22	A_u	1311	1291	338.21
23	A_u	1120	1102	59.77
24	A_u	1099	1082	0.01
25	A_u	916	902	24.47
26	A_u	536	528	32.14
27	A_u	321	316	5.04
28	A_u	289	285	21.72
29	A_u	174	171	9.64
30	A_u	113	111	5.10

Unscaled Zero Point Vibrational Energy (zpe) 20108.1 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 19800.4 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.

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVTZ

A	B	C
0.17394	0.12965	0.07641

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.555	0.255	-0.252
N2	0.555	-0.255	0.252
O3	-0.574	1.378	-0.830
O4	0.574	-1.378	0.830
C5	-1.765	-0.575	-0.094
C6	1.765	0.575	0.094
H7	-2.569	-0.009	-0.558
H8	-1.610	-1.540	-0.583
H9	-1.948	-0.752	0.968
H10	1.948	0.752	-0.968
H11	1.610	1.540	0.583
H12	2.569	0.009	0.558

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.3207	1.2636	2.2604	1.4762	2.3677	2.0538	2.1078	2.1078	2.6507	2.6522	3.2359
N2	1.3207		2.2604	1.2636	2.3677	1.4762	3.2359	2.6522	2.6507	2.1078	2.1078	2.0538
O3	1.2636	2.2604		3.4159	2.4036	2.6401	2.4447	3.1060	3.1081	2.6022	2.6062	3.6979
O4	2.2604	1.2636	3.4159		2.6401	2.4036	3.6979	2.6062	2.6022	3.1081	3.1060	2.4447
C5	1.4762	2.3677	2.4036	2.6401		3.7183	1.0867	1.0923	1.0923	4.0394	4.0404	4.4214
C6	2.3677	1.4762	2.6401	2.4036	3.7183		4.4214	4.0404	4.0394	1.0923	1.0923	1.0867
H7	2.0538	3.2359	2.4447	3.6979	1.0867	4.4214		1.8065	1.8069	4.5989	4.5999	5.2569
H8	2.1078	2.6522	3.1060	2.6062	1.0923	4.0404	1.8065		1.7724	4.2498	4.6054	4.5999
H9	2.1078	2.6507	3.1081	2.6022	1.0923	4.0394	1.8069	1.7724		4.6037	4.2498	4.5989
H10	2.6507	2.1078	2.6022	3.1081	4.0394	1.0923	4.5989	4.2498	4.6037		1.7724	1.8069
H11	2.6522	2.1078	2.6062	3.1060	4.0404	1.0923	4.5999	4.6054	4.2498	1.7724		1.8065
H12	3.2359	2.0538	3.6979	2.4447	4.4214	1.0867	5.2569	4.5999	4.5989	1.8069	1.8065

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	121.999	N1	N2	C6	115.560
N1	C5	H7	105.511	N1	C5	H8	109.389
N1	C5	H9	109.388	N2	N1	O3	121.999
N2	N1	C5	115.560	N2	C6	H10	109.388
N2	C6	H11	109.389	N2	C6	H12	105.511
O3	N1	C5	122.441	O4	N2	C6	122.441
H7	C5	H8	111.999	H7	C5	H9	112.037
H8	C5	H9	108.450	H10	C6	H11	108.450
H10	C6	H12	112.037	H11	C6	H12	111.999

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	0.651
2	N	0.651
3	O	-0.874
4	O	-0.874
5	C	-0.382
6	C	-0.382
7	H	0.200
8	H	0.203
9	H	0.203
10	H	0.203
11	H	0.203
12	H	0.200

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	-28.585	5.336	-1.375
y	5.336	-42.080	4.933
z	-1.375	4.933	-37.547

Traceless
	x	y	z
x	11.228	5.336	-1.375
y	5.336	-9.013	4.933
z	-1.375	4.933	-2.215

Polar
3z²-r²	-4.430
x²-y²	13.494
xy	5.336
xz	-1.375
yz	4.933

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

	x	y	z
x	10.222	-0.360	1.083
y	-0.360	9.346	-1.716
z	1.083	-1.716	7.259

<r²> (average value of r²) Å²

<r²>	151.804
(<r²>)^1/2	12.321

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

	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: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

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