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	hartrees
Energy at 0K	-149.735152
Energy at 298.15K	-149.740559
HF Energy	-149.141629
Nuclear repulsion energy	72.289865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3493	28.56
2	A	3620	3380	24.16
3	A	3569	3332	4.57
4	A	3110	2904	41.52
5	A	1782	1664	236.43
6	A	1656	1546	30.95
7	A	1445	1349	20.66
8	A	1356	1266	23.05
9	A	1139	1063	81.16
10	A	1115	1041	40.02
11	A	1082	1010	5.91
12	A	836	781	29.62
13	A	605	565	270.21
14	A	558	521	9.41
15	A	414	387	107.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.126	0.392	-0.003
N2	1.140	-0.145	-0.080
N3	-1.166	-0.335	0.016
H4	-0.131	1.482	-0.011
H5	1.876	0.398	0.333
H6	1.182	-1.126	0.136
H7	-1.992	0.251	0.008

	C1	N2	N3	H4	H5	H6	H7
C1		1.3777	1.2688	1.0904	2.0298	2.0087	1.8711
N2	1.3777		2.3163	2.0662	1.0030	1.0058	3.1585
N3	1.2688	2.3163		2.0912	3.1449	2.4807	1.0126
H4	1.0904	2.0662	2.0912		2.3067	2.9241	2.2311
H5	2.0298	1.0030	3.1449	2.3067		1.6866	3.8839
H6	2.0087	1.0058	2.4807	2.9241	1.6866		3.4622
H7	1.8711	3.1585	1.0126	2.2311	3.8839	3.4622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	116.111	C1	N2	H6	113.960
C1	N3	H7	109.689	N2	C1	N3	122.093
N2	C1	H4	113.171	N3	C1	H4	124.671
H5	N2	H6	114.199

All results from a given calculation for NHCHNH₂ (aminomethanimine)

using model chemistry: CCD/cc-pVTZ

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	0.076
2	N	-0.297
3	N	-0.371
4	H	0.094
5	H	0.165
6	H	0.179
7	H	0.154

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for NHCHNH2 (aminomethanimine)

using model chemistry: CCD/cc-pVTZ

States and conformations

All results from a given calculation for NHCHNH₂ (aminomethanimine)