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	hartrees
Energy at 0K	-27.368447
Energy at 298.15K	-27.373456
HF Energy	-27.087665
Nuclear repulsion energy	40.060551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3796	3668	36.00
2	A'	3632	3509	41.59
3	A'	3469	3352	10.08
4	A'	3090	2986	80.12
5	A'	1703	1645	231.49
6	A'	1630	1575	59.41
7	A'	1356	1310	53.88
8	A'	1334	1289	29.70
9	A'	1107	1069	161.65
10	A'	1063	1028	0.01
11	A'	516	499	24.98
12	A"	1016	981	0.51
13	A"	791	764	102.17
14	A"	550	531	190.01
15	A"	190	183	283.23

Atom	x (Å)	y (Å)
C1	0.000	0.437
N2	-1.076	-0.469
N3	1.260	-0.001
H4	-0.318	1.499
H5	-2.040	-0.151
H6	-0.872	-1.467
H7	1.939	0.783

	C1	N2	N3	H4	H5	H6	H7
C1		1.4060	1.3340	1.1088	2.1233	2.0937	1.9699
N2	1.4060		2.3827	2.1086	1.0154	1.0190	3.2646
N3	1.3340	2.3827		2.1767	3.3041	2.5879	1.0370
H4	1.1088	2.1086	2.1767		2.3854	3.0172	2.3673
H5	2.1233	1.0154	3.3041	2.3854		1.7598	4.0877
H6	2.0937	1.0190	2.5879	3.0172	1.7598		3.6009
H7	1.9699	3.2646	1.0370	2.3673	4.0877	3.6009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	121.700	C1	N2	H6	118.527
C1	N3	H7	111.755	N2	C1	N3	120.800
N2	C1	H4	113.429	N3	C1	H4	125.770
H5	N2	H6	119.773

All results from a given calculation for NHCHNH₂ (aminomethanimine)

using model chemistry: MP2/CEP-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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Number	Element	Mulliken
1	C	-0.177
2	N	-0.600
3	N	-0.298
4	H	0.157
5	H	0.334
6	H	0.362
7	H	0.222

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for NHCHNH2 (aminomethanimine)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for NHCHNH₂ (aminomethanimine)