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	hartrees
Energy at 0K	-132.739348
Energy at 298.15K	-132.741437
HF Energy	-132.739348
Nuclear repulsion energy	59.571711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3419	16.34
2	A'	3490	3369	101.34
3	A'	2248	2170	125.02
4	A'	1647	1590	35.25
5	A'	1089	1052	18.49
6	A'	555	536	177.10
7	A'	486	469	173.24
8	A'	414	400	16.51
9	A"	3628	3502	37.31
10	A"	1193	1152	0.20
11	A"	698	674	44.27
12	A"	362	349	10.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	1.364	0.000
C2	0.000	0.161	0.000
N3	0.083	-1.183	0.000
H4	-0.037	2.424	0.000
H5	-0.231	-1.646	0.841
H6	-0.231	-1.646	-0.841

	C1	C2	N3	H4	H5	H6
C1		1.2029	2.5494	1.0606	3.1326	3.1326
C2	1.2029		1.3473	2.2635	2.0064	2.0064
N3	2.5494	1.3473		3.6099	1.0098	1.0098
H4	1.0606	2.2635	3.6099		4.1607	4.1607
H5	3.1326	2.0064	1.0098	4.1607		1.6815
H6	3.1326	2.0064	1.0098	4.1607	1.6815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.119	C2	C1	H4	179.422
C2	N3	H5	115.953	C2	N3	H6	115.953
H5	N3	H6	112.733

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3LYP/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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	-0.408
2	C	0.109
3	N	-0.352
4	H	0.164
5	H	0.244
6	H	0.244

	x	y	z	Total
	-1.040	-1.570	0.000	1.883
CHELPG
AIM
ESP

	x	y	z
x	2.621	-0.017	0.000
y	-0.017	7.002	0.000
z	0.000	0.000	2.757

<r²>	44.457
(<r²>)^1/2	6.668

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)