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	hartrees
Energy at 0K	-132.690038
Energy at 298.15K	-132.692223
HF Energy	-132.690038
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3584	3429	19.87
2	A'	3489	3337	95.24
3	A'	2269	2170	137.82
4	A'	1647	1575	29.62
5	A'	1093	1046	19.55
6	A'	605	579	171.07
7	A'	507	485	117.48
8	A'	452	432	19.85
9	A"	3674	3515	43.01
10	A"	1204	1151	0.38
11	A"	695	665	39.24
12	A"	373	356	11.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.039	1.359	0.000
C2	0.000	0.162	0.000
N3	0.110	-1.183	0.000
H4	-0.084	2.419	0.000
H5	-0.225	-1.633	0.836
H6	-0.225	-1.633	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.1980	2.5464	1.0605	3.1129	3.1129
C2	1.1980		1.3491	2.2585	1.9932	1.9932
N3	2.5464	1.3491		3.6068	1.0071	1.0071
H4	1.0605	2.2585	3.6068		4.1401	4.1401
H5	3.1129	1.9932	1.0071	4.1401		1.6718
H6	3.1129	1.9932	1.0071	4.1401	1.6718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.195	C2	C1	H4	179.437
C2	N3	H5	114.764	C2	N3	H6	114.764
H5	N3	H6	112.196

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: wB97X-D/aug-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
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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	-1.531
2	C	1.200
3	N	-0.371
4	H	0.421
5	H	0.140
6	H	0.140

	x	y	z	Total
	-0.989	-1.452	0.000	1.757
CHELPG
AIM
ESP

	x	y	z
x	3.921	-0.099	0.000
y	-0.099	7.285	0.000
z	0.000	0.000	3.885

<r²>	44.241
(<r²>)^1/2	6.651

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)