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	hartrees
Energy at 0K	-149.334928
Energy at 298.15K	-149.340052
HF Energy	-149.030607
Nuclear repulsion energy	70.540427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3781	3642	42.58
2	A'	3621	3487	48.95
3	A'	3460	3332	9.27
4	A'	3089	2975	63.11
5	A'	1706	1643	232.71
6	A'	1647	1586	50.82
7	A'	1371	1321	56.03
8	A'	1338	1289	26.43
9	A'	1103	1062	168.28
10	A'	1071	1031	0.08
11	A'	523	504	24.90
12	A"	1036	997	0.05
13	A"	799	769	101.97
14	A"	569	548	209.47
15	A"	255	246	253.81

Atom	x (Å)	y (Å)
C1	0.000	0.433
N2	-1.066	-0.467
N3	1.249	0.004
H4	-0.326	1.486
H5	-2.028	-0.154
H6	-0.864	-1.462
H7	1.940	0.772

	C1	N2	N3	H4	H5	H6	H7
C1		1.3959	1.3207	1.1022	2.1116	2.0834	1.9691
N2	1.3959		2.3628	2.0890	1.0114	1.0153	3.2516
N3	1.3207	2.3628		2.1629	3.2809	2.5720	1.0329
H4	1.1022	2.0890	2.1629		2.3638	2.9972	2.3761
H5	2.1116	1.0114	3.2809	2.3638		1.7509	4.0746
H6	2.0834	1.0153	2.5720	2.9972	1.7509		3.5852
H7	1.9691	3.2516	1.0329	2.3761	4.0746	3.5852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	121.782	C1	N2	H6	118.698
C1	N3	H7	113.013	N2	C1	N3	120.840
N2	C1	H4	112.967	N3	C1	H4	126.192
H5	N2	H6	119.520

All results from a given calculation for NHCHNH₂ (aminomethanimine)

using model chemistry: MP2/LANL2DZ

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	0.106
2	N	-0.780
3	N	-0.497
4	H	0.177
5	H	0.357
6	H	0.378
7	H	0.259

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for NHCHNH2 (aminomethanimine)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for NHCHNH₂ (aminomethanimine)