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 B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-189.338704
Energy at 298.15K	-189.346070
HF Energy	-189.338704
Nuclear repulsion energy	122.446051

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	3023	0.64
2	A₁	3015	2902	15.06
3	A₁	1657	1595	13.36
4	A₁	1474	1419	0.14
5	A₁	1401	1349	18.99
6	A₁	1096	1055	5.00
7	A₁	861	829	0.02
8	A₁	362	349	0.93
9	A₂	3078	2963	0.00
10	A₂	1484	1429	0.00
11	A₂	1091	1051	0.00
12	A₂	482	464	0.00
13	A₂	82	79	0.00
14	B₁	3073	2958	31.61
15	B₁	1505	1449	22.71
16	B₁	941	906	3.68
17	B₁	176	170	0.19
18	B₂	3139	3022	32.57
19	B₂	3014	2902	2.03
20	B₂	1464	1410	12.29
21	B₂	1387	1335	2.03
22	B₂	1178	1134	17.41
23	B₂	939	904	16.58
24	B₂	632	608	0.24

Unscaled Zero Point Vibrational Energy (zpe) 18335.6 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 17649.9 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 B3LYP/Def2TZVPP

A	B	C
0.55063	0.22437	0.16954

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.617	-0.778
N2	0.000	-0.617	-0.778
C3	0.000	1.359	0.499
C4	0.000	-1.359	0.499
H5	0.000	2.417	0.259
H6	0.000	-2.417	0.259
H7	-0.882	1.118	1.099
H8	0.882	1.118	1.099
H9	0.882	-1.118	1.099
H10	-0.882	-1.118	1.099

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2346	1.4771	2.3533	2.0771	3.2066	2.1342	2.1342	2.7049	2.7049
N2	1.2346		2.3533	1.4771	3.2066	2.0771	2.7049	2.7049	2.1342	2.1342
C3	1.4771	2.3533		2.7186	1.0844	3.7838	1.0939	1.0939	2.6978	2.6978
C4	2.3533	1.4771	2.7186		3.7838	1.0844	2.6978	2.6978	1.0939	1.0939
H5	2.0771	3.2066	1.0844	3.7838		4.8338	1.7805	1.7805	3.7394	3.7394
H6	3.2066	2.0771	3.7838	1.0844	4.8338		3.7394	3.7394	1.7805	1.7805
H7	2.1342	2.7049	1.0939	2.6978	1.7805	3.7394		1.7640	2.8488	2.2370
H8	2.1342	2.7049	1.0939	2.6978	1.7805	3.7394	1.7640		2.2370	2.8488
H9	2.7049	2.1342	2.6978	1.0939	3.7394	1.7805	2.8488	2.2370		1.7640
H10	2.7049	2.1342	2.6978	1.0939	3.7394	1.7805	2.2370	2.8488	1.7640

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	120.157	N1	C3	H5	107.378
N1	C3	H7	111.351	N1	C3	H8	111.351
N2	N1	C3	120.157	N2	C4	H6	107.378
N2	C4	H9	111.351	N2	C4	H10	111.351
H5	C3	H7	109.641	H5	C3	H8	109.641
H6	C4	H9	109.641	H6	C4	H10	109.641
H7	C3	H8	107.475	H9	C4	H10	107.475

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.121
2	N	-0.121
3	C	-0.210
4	C	-0.210
5	H	0.123
6	H	0.123
7	H	0.104
8	H	0.104
9	H	0.104
10	H	0.104

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	3.190	3.190
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.765	0.000	0.000
y	0.000	-23.794	0.000
z	0.000	0.000	-29.320

Traceless
	x	y	z
x	1.792	0.000	0.000
y	0.000	3.248	0.000
z	0.000	0.000	-5.041

Polar
3z²-r²	-10.081
x²-y²	-0.970
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	4.809	0.000	0.000
y	0.000	7.959	0.000
z	0.000	0.000	5.820

<r²> (average value of r²) Å²

<r²>	80.036
(<r²>)^1/2	8.946

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-189.338704
Energy at 298.15K	-189.346070
HF Energy	-189.338704
Nuclear repulsion energy	122.443442

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3023	0.65
2	A	3078	2963	0.00
3	A	3015	2902	15.05
4	A	1657	1595	13.38
5	A	1484	1429	0.00
6	A	1474	1419	0.13
7	A	1401	1349	18.99
8	A	1096	1055	4.99
9	A	1091	1051	0.00
10	A	861	828	0.02
11	A	482	464	0.00
12	A	362	349	0.93
13	A	82	79	0.00
14	B	3139	3022	32.55
15	B	3073	2958	31.58
16	B	3014	2902	2.03
17	B	1505	1449	22.71
18	B	1464	1409	12.30
19	B	1387	1335	2.02
20	B	1178	1134	17.43
21	B	941	906	3.71
22	B	939	904	16.58
23	B	631	608	0.24
24	B	177	170	0.19

Unscaled Zero Point Vibrational Energy (zpe) 18335.6 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 17649.8 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 B3LYP/Def2TZVPP

A	B	C
0.55055	0.22437	0.16953

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.015	0.617	-0.769
N2	0.015	-0.617	-0.769
C3	0.015	1.379	0.493
C4	-0.015	-1.379	0.493
H5	0.046	2.435	0.241
H6	-0.046	-2.435	0.241
H7	-0.886	1.184	1.080
H8	0.883	1.130	1.110
H9	0.886	-1.184	1.080
H10	-0.883	-1.130	1.110

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2348	1.4744	2.3617	2.0806	3.2153	2.1210	2.1446	2.7340	2.7081
N2	1.2348		2.3617	1.4744	3.2153	2.0806	2.7340	2.7081	2.1210	2.1446
C3	1.4744	2.3617		2.7581	1.0863	3.8229	1.0934	1.0931	2.7693	2.7349
C4	2.3617	1.4744	2.7581		3.8229	1.0863	2.7693	2.7349	1.0934	1.0931
H5	2.0806	3.2153	1.0863	3.8229		4.8712	1.7720	1.7773	3.8084	3.7849
H6	3.2153	2.0806	3.8229	1.0863	4.8712		3.8084	3.7849	1.7720	1.7773
H7	2.1210	2.7340	1.0934	2.7693	1.7720	3.8084		1.7696	2.9567	2.3132
H8	2.1446	2.7081	1.0931	2.7349	1.7773	3.7849	1.7696		2.3132	2.8669
H9	2.7340	2.1210	2.7693	1.0934	3.8084	1.7720	2.9567	2.3132		1.7696
H10	2.7081	2.1446	2.7349	1.0931	3.7849	1.7773	2.3132	2.8669	1.7696

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	121.060	N1	C3	H5	107.720
N1	C3	H7	110.499	N1	C3	H8	112.444
N2	N1	C3	121.060	N2	C4	H6	107.720
N2	C4	H9	110.499	N2	C4	H10	112.444
H5	C3	H7	108.778	H5	C3	H8	109.275
H6	C4	H9	108.778	H6	C4	H10	109.275
H7	C3	H8	108.064	H9	C4	H10	108.064

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.121
2	N	-0.121
3	C	-0.210
4	C	-0.210
5	H	0.123
6	H	0.123
7	H	0.104
8	H	0.104
9	H	0.104
10	H	0.104

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	3.190	3.190
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.764	0.001	0.000
y	0.001	-23.795	0.000
z	0.000	0.000	-29.321

Traceless
	x	y	z
x	1.794	0.001	0.000
y	0.001	3.248	0.000
z	0.000	0.000	-5.041

Polar
3z²-r²	-10.083
x²-y²	-0.969
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	4.809	0.000	0.000
y	0.000	7.960	0.000
z	0.000	0.000	5.820

<r²> (average value of r²) Å²

<r²>	80.038
(<r²>)^1/2	8.946

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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