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	hartrees
Energy at 0K	-149.341851
Energy at 298.15K	-149.346857
HF Energy	-149.007680
Nuclear repulsion energy	71.196205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3762	3625	32.43
2	A	3618	3486	37.22
3	A	3441	3315	4.20
4	A	3046	2935	56.54
5	A	1738	1675	252.49
6	A	1687	1625	14.62
7	A	1423	1371	54.37
8	A	1359	1310	35.02
9	A	1122	1081	160.95
10	A	1093	1053	1.46
11	A	1049	1011	1.99
12	A	817	787	66.15
13	A	544	524	26.66
14	A	541	521	182.18
15	A	160	154	298.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.119	0.409	-0.000
N2	1.144	-0.156	-0.001
N3	-1.189	-0.332	0.000
H4	-0.108	1.510	-0.000
H5	1.980	0.405	0.005
H6	1.222	-1.164	0.002
H7	-2.058	0.215	0.001

	C1	N2	N3	H4	H5	H6	H7
C1		1.3831	1.3018	1.1016	2.0989	2.0663	1.9489
N2	1.3831		2.3397	2.0841	1.0071	1.0108	3.2234
N3	1.3018	2.3397		2.1362	3.2540	2.5503	1.0272
H4	1.1016	2.0841	2.1362		2.3627	2.9864	2.3406
H5	2.0989	1.0071	3.2540	2.3627		1.7425	4.0427
H6	2.0663	1.0108	2.5503	2.9864	1.7425		3.5580
H7	1.9489	3.2234	1.0272	2.3406	4.0427	3.5580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	122.051	C1	N2	H6	118.514
C1	N3	H7	113.079	N2	C1	N3	121.216
N2	C1	H4	113.543	N3	C1	H4	125.241
H5	N2	H6	119.431

All results from a given calculation for NHCHNH₂ (aminomethanimine)

using model chemistry: QCISD/6-31G

States and conformations

	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. 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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
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Number	Element	Mulliken
1	C	0.354
2	N	-0.913
3	N	-0.664
4	H	0.178
5	H	0.369
6	H	0.389
7	H	0.288

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for NHCHNH2 (aminomethanimine)

using model chemistry: QCISD/6-31G

States and conformations

All results from a given calculation for NHCHNH₂ (aminomethanimine)