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 B97D3/6-31+G**

	hartrees
Energy at 0K	-189.160776
Energy at 298.15K	-189.167939
HF Energy	-189.160776
Nuclear repulsion energy	121.286911

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	3059	1.05
2	A₁	2966	2915	23.14
3	A₁	1596	1569	21.15
4	A₁	1446	1421	0.11
5	A₁	1365	1342	22.71
6	A₁	1067	1049	5.25
7	A₁	817	803	0.38
8	A₁	357	351	1.06
9	A₂	3043	2991	0.00
10	A₂	1453	1428	0.00
11	A₂	1055	1037	0.00
12	A₂	463	455	0.00
13	A₂	30	29	0.00
14	B₁	3036	2984	41.46
15	B₁	1478	1453	26.11
16	B₁	908	892	3.46
17	B₁	172	169	0.09
18	B₂	3111	3058	35.18
19	B₂	2966	2915	4.95
20	B₂	1434	1409	11.88
21	B₂	1350	1327	1.48
22	B₂	1144	1124	11.95
23	B₂	886	871	21.53
24	B₂	608	597	0.04

Unscaled Zero Point Vibrational Energy (zpe) 17931.3 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 17622.9 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 B97D3/6-31+G**

A	B	C
0.53939	0.22039	0.16637

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.624	-0.786
N2	0.000	-0.624	-0.786
C3	0.000	1.372	0.505
C4	0.000	-1.372	0.505
H5	0.000	2.439	0.264
H6	0.000	-2.439	0.264
H7	-0.892	1.134	1.105
H8	0.892	1.134	1.105
H9	0.892	-1.134	1.105
H10	-0.892	-1.134	1.105

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2480	1.4916	2.3771	2.0968	3.2381	2.1516	2.1516	2.7310	2.7310
N2	1.2480		2.3771	1.4916	3.2381	2.0968	2.7310	2.7310	2.1516	2.1516
C3	1.4916	2.3771		2.7448	1.0936	3.8192	1.1013	1.1013	2.7268	2.7268
C4	2.3771	1.4916	2.7448		3.8192	1.0936	2.7268	2.7268	1.1013	1.1013
H5	2.0968	3.2381	1.0936	3.8192		4.8784	1.7909	1.7909	3.7772	3.7772
H6	3.2381	2.0968	3.8192	1.0936	4.8784		3.7772	3.7772	1.7909	1.7909
H7	2.1516	2.7310	1.1013	2.7268	1.7909	3.7772		1.7838	2.8847	2.2671
H8	2.1516	2.7310	1.1013	2.7268	1.7909	3.7772	1.7838		2.2671	2.8847
H9	2.7310	2.1516	2.7268	1.1013	3.7772	1.7909	2.8847	2.2671		1.7838
H10	2.7310	2.1516	2.7268	1.1013	3.7772	1.7909	2.2671	2.8847	1.7838

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	120.733	N1	C3	H5	107.450
N1	C3	H7	111.417	N1	C3	H8	111.417
N2	N1	C3	120.733	N2	C4	H6	107.450
N2	C4	H9	111.417	N2	C4	H10	111.417
H5	C3	H7	109.615	H5	C3	H8	109.615
H6	C4	H9	109.615	H6	C4	H10	109.615
H7	C3	H8	107.324	H9	C4	H10	107.324

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.041
2	N	-0.041
3	C	-0.453
4	C	-0.453
5	H	0.175
6	H	0.175
7	H	0.159
8	H	0.159
9	H	0.159
10	H	0.159

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	3.379	3.379
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.864	0.000	0.000
y	0.000	-23.947	0.000
z	0.000	0.000	-29.707

Traceless
	x	y	z
x	1.963	0.000	0.000
y	0.000	3.339	0.000
z	0.000	0.000	-5.302

Polar
3z²-r²	-10.604
x²-y²	-0.917
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	4.822	0.000	0.000
y	0.000	8.315	0.000
z	0.000	0.000	6.234

<r²> (average value of r²) Å²

<r²>	81.341
(<r²>)^1/2	9.019

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-189.160777
Energy at 298.15K	-189.167930
HF Energy	-189.160777
Nuclear repulsion energy	121.277115

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3059	1.05
2	A	3044	2992	0.00
3	A	2967	2916	23.07
4	A	1597	1569	21.25
5	A	1453	1428	0.00
6	A	1446	1421	0.10
7	A	1365	1341	22.72
8	A	1067	1049	5.24
9	A	1055	1036	0.00
10	A	816	802	0.40
11	A	463	455	0.00
12	A	357	351	1.06
13	A	26	26	0.00
14	B	3112	3058	35.08
15	B	3037	2984	41.39
16	B	2966	2915	4.95
17	B	1478	1453	26.12
18	B	1434	1409	11.93
19	B	1350	1327	1.46
20	B	1144	1124	12.00
21	B	908	892	3.47
22	B	885	870	21.62
23	B	607	597	0.05
24	B	171	168	0.09

Unscaled Zero Point Vibrational Energy (zpe) 17929.1 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 17620.8 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 B97D3/6-31+G**

A	B	C
0.53915	0.22038	0.16633

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.624	-0.786
N2	-0.000	-0.624	-0.786
C3	0.000	1.373	0.505
C4	-0.000	-1.373	0.505
H5	0.001	2.439	0.264
H6	-0.001	-2.439	0.264
H7	-0.892	1.134	1.104
H8	0.892	1.133	1.105
H9	0.892	-1.134	1.104
H10	-0.892	-1.133	1.105

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2478	1.4921	2.3774	2.0970	3.2380	2.1517	2.1518	2.7312	2.7309
N2	1.2478		2.3774	1.4921	3.2380	2.0970	2.7312	2.7309	2.1517	2.1518
C3	1.4921	2.3774		2.7451	1.0935	3.8194	1.1012	1.1012	2.7272	2.7265
C4	2.3774	1.4921	2.7451		3.8194	1.0935	2.7272	2.7265	1.1012	1.1012
H5	2.0970	3.2380	1.0935	3.8194		4.8784	1.7910	1.7910	3.7774	3.7769
H6	3.2380	2.0970	3.8194	1.0935	4.8784		3.7774	3.7769	1.7910	1.7910
H7	2.1517	2.7312	1.1012	2.7272	1.7910	3.7774		1.7839	2.8856	2.2670
H8	2.1518	2.7309	1.1012	2.7265	1.7910	3.7769	1.7839		2.2670	2.8837
H9	2.7312	2.1517	2.7272	1.1012	3.7774	1.7910	2.8856	2.2670		1.7839
H10	2.7309	2.1518	2.7265	1.1012	3.7769	1.7910	2.2670	2.8837	1.7839

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	121.589	N1	C3	H5	107.767
N1	C3	H7	110.548	N1	C3	H8	112.556
N2	N1	C3	121.589	N2	C4	H6	107.767
N2	C4	H9	110.548	N2	C4	H10	112.556
H5	C3	H7	108.716	H5	C3	H8	109.226
H6	C4	H9	108.716	H6	C4	H10	109.226
H7	C3	H8	107.963	H9	C4	H10	107.963

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.041
2	N	-0.041
3	C	-0.453
4	C	-0.453
5	H	0.175
6	H	0.175
7	H	0.159
8	H	0.159
9	H	0.159
10	H	0.159

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	3.378	3.378
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.863	-0.000	0.000
y	-0.000	-23.948	0.000
z	0.000	0.000	-29.708

Traceless
	x	y	z
x	1.965	-0.000	0.000
y	-0.000	3.338	0.000
z	0.000	0.000	-5.302

Polar
3z²-r²	-10.605
x²-y²	-0.915
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	4.822	-0.000	0.000
y	-0.000	8.317	0.000
z	0.000	0.000	6.235

<r²> (average value of r²) Å²

<r²>	81.352
(<r²>)^1/2	9.020

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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