CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-189.144638
Energy at 298.15K	-189.151864
HF Energy	-189.144638
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3111	3050	2.19
2	A₁	2970	2912	18.57
3	A₁	1601	1570	14.94
4	A₁	1470	1441	0.45
5	A₁	1383	1356	19.29
6	A₁	1079	1058	4.93
7	A₁	821	805	0.06
8	A₁	361	354	0.75
9	A₂	3043	2983	0.00
10	A₂	1477	1448	0.00
11	A₂	1068	1047	0.00
12	A₂	465	456	0.00
13	A₂	54	53	0.00
14	B₁	3036	2977	45.30
15	B₁	1504	1474	18.76
16	B₁	917	899	0.81
17	B₁	181	177	0.00
18	B₂	3110	3049	45.67
19	B₂	2970	2911	2.65
20	B₂	1459	1431	7.94
21	B₂	1368	1341	2.87
22	B₂	1159	1136	13.94
23	B₂	888	870	21.76
24	B₂	610	598	0.05

Unscaled Zero Point Vibrational Energy (zpe) 18052.3 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 17698.4 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 B97D3/6-31G*

A	B	C
0.53749	0.22110	0.16658

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.624	-0.788
N2	0.000	-0.624	-0.788
C3	0.000	1.369	0.505
C4	0.000	-1.369	0.505
H5	0.000	2.439	0.270
H6	0.000	-2.439	0.270
H7	-0.892	1.128	1.106
H8	0.892	1.128	1.106
H9	0.892	-1.128	1.106
H10	-0.892	-1.128	1.106

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2489	1.4919	2.3761	2.1000	3.2406	2.1533	2.1533	2.7303	2.7303
N2	1.2489		2.3761	1.4919	3.2406	2.1000	2.7303	2.7303	2.1533	2.1533
C3	1.4919	2.3761		2.7385	1.0950	3.8153	1.1023	1.1023	2.7193	2.7193
C4	2.3761	1.4919	2.7385		3.8153	1.0950	2.7193	2.7193	1.1023	1.1023
H5	2.1000	3.2406	1.0950	3.8153		4.8775	1.7924	1.7924	3.7707	3.7707
H6	3.2406	2.1000	3.8153	1.0950	4.8775		3.7707	3.7707	1.7924	1.7924
H7	2.1533	2.7303	1.1023	2.7193	1.7924	3.7707		1.7836	2.8763	2.2565
H8	2.1533	2.7303	1.1023	2.7193	1.7924	3.7707	1.7836		2.2565	2.8763
H9	2.7303	2.1533	2.7193	1.1023	3.7707	1.7924	2.8763	2.2565		1.7836
H10	2.7303	2.1533	2.7193	1.1023	3.7707	1.7924	2.2565	2.8763	1.7836

picture of (Z)-1,2-Dimethyldiazene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	120.405	N1	C3	H5	107.558
N1	C3	H7	111.443	N1	C3	H8	111.443
N2	N1	C3	120.405	N2	C4	H6	107.558
N2	C4	H9	111.443	N2	C4	H10	111.443
H5	C3	H7	109.549	H5	C3	H8	109.549
H6	C4	H9	109.549	H6	C4	H10	109.549
H7	C3	H8	107.290	H9	C4	H10	107.290

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.152
2	N	-0.152
3	C	-0.367
4	C	-0.367
5	H	0.182
6	H	0.182
7	H	0.168
8	H	0.168
9	H	0.168
10	H	0.168

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	3.118	3.118
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.300	0.000	0.000
y	0.000	-23.289	0.000
z	0.000	0.000	-28.459

Traceless
	x	y	z
x	1.573	0.000	0.000
y	0.000	3.091	0.000
z	0.000	0.000	-4.664

Polar
3z²-r²	-9.329
x²-y²	-1.012
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	4.003	0.000	0.000
y	0.000	7.214	0.000
z	0.000	0.000	4.896

<r²> (average value of r²) Å²

<r²>	80.747
(<r²>)^1/2	8.986

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-189.144639
Energy at 298.15K	-189.151844
HF Energy	-189.144639
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3051	2.22
2	A	3045	2985	0.00
3	A	2972	2914	18.42
4	A	1603	1571	15.10
5	A	1477	1448	0.00
6	A	1469	1441	0.42
7	A	1383	1356	19.32
8	A	1079	1058	4.91
9	A	1068	1047	0.00
10	A	819	803	0.06
11	A	464	455	0.00
12	A	361	354	0.75
13	A	46	45	0.00
14	B	3111	3050	45.45
15	B	3039	2979	45.13
16	B	2971	2913	2.69
17	B	1504	1474	18.75
18	B	1459	1430	8.01
19	B	1367	1340	2.83
20	B	1159	1136	14.01
21	B	916	898	0.82
22	B	885	868	21.94
23	B	609	597	0.04
24	B	179	175	0.00

Unscaled Zero Point Vibrational Energy (zpe) 18047.5 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 17693.7 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 B97D3/6-31G*

A	B	C
0.53715	0.22102	0.16651

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.000	0.624	-0.788
N2	0.000	-0.624	-0.788
C3	-0.000	1.370	0.505
C4	0.000	-1.370	0.505
H5	-0.001	2.439	0.269
H6	0.001	-2.439	0.269
H7	-0.892	1.128	1.107
H8	0.892	1.129	1.106
H9	0.892	-1.128	1.107
H10	-0.892	-1.129	1.106

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2486	1.4927	2.3767	2.1001	3.2405	2.1536	2.1534	2.7304	2.7307
N2	1.2486		2.3767	1.4927	3.2405	2.1001	2.7304	2.7307	2.1536	2.1534
C3	1.4927	2.3767		2.7394	1.0949	3.8159	1.1021	1.1021	2.7194	2.7204
C4	2.3767	1.4927	2.7394		3.8159	1.0949	2.7194	2.7204	1.1021	1.1021
H5	2.1001	3.2405	1.0949	3.8159		4.8778	1.7925	1.7925	3.7710	3.7716
H6	3.2405	2.1001	3.8159	1.0949	4.8778		3.7710	3.7716	1.7925	1.7925
H7	2.1536	2.7304	1.1021	2.7194	1.7925	3.7710		1.7838	2.8757	2.2571
H8	2.1534	2.7307	1.1021	2.7204	1.7925	3.7716	1.7838		2.2571	2.8781
H9	2.7304	2.1536	2.7194	1.1021	3.7710	1.7925	2.8757	2.2571		1.7838
H10	2.7307	2.1534	2.7204	1.1021	3.7716	1.7925	2.2571	2.8781	1.7838

picture of (Z)-1,2-Dimethyldiazene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	121.246	N1	C3	H5	107.881
N1	C3	H7	110.532	N1	C3	H8	112.602
N2	N1	C3	121.246	N2	C4	H6	107.881
N2	C4	H9	110.532	N2	C4	H10	112.602
H5	C3	H7	108.714	H5	C3	H8	109.202
H6	C4	H9	108.714	H6	C4	H10	109.202
H7	C3	H8	107.844	H9	C4	H10	107.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.152
2	N	-0.152
3	C	-0.367
4	C	-0.367
5	H	0.182
6	H	0.182
7	H	0.168
8	H	0.169
9	H	0.168
10	H	0.169

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	3.117	3.117
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.298	0.000	0.000
y	0.000	-23.289	0.000
z	0.000	0.000	-28.460

Traceless
	x	y	z
x	1.577	0.000	0.000
y	0.000	3.090	0.000
z	0.000	0.000	-4.667

Polar
3z²-r²	-9.334
x²-y²	-1.009
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	4.003	0.000	0.000
y	0.000	7.216	0.000
z	0.000	0.000	4.896

<r²> (average value of r²) Å²

<r²>	80.772
(<r²>)^1/2	8.987

All results from a given calculation for CH₃NNCH₃ ((Z)-1,2-Dimethyldiazene)

using model chemistry: B97D3/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	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 CH3NNCH3 ((Z)-1,2-Dimethyldiazene)

using model chemistry: B97D3/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for CH₃NNCH₃ ((Z)-1,2-Dimethyldiazene)