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	hartrees
Energy at 0K	-131.887479
Energy at 298.15K	-131.889997
HF Energy	-131.887479
Nuclear repulsion energy	60.025478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3420	26.86
2	A'	3634	3302	93.46
3	A'	2406	2185	104.50
4	A'	1782	1619	36.03
5	A'	1130	1026	16.21
6	A'	723	657	245.97
7	A'	670	608	66.14
8	A'	513	466	58.50
9	A"	3857	3504	40.10
10	A"	1317	1196	0.05
11	A"	851	773	39.96
12	A"	432	393	9.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.111	1.346	0.000
C2	0.000	0.167	0.000
N3	0.171	-1.175	0.000
H4	-0.205	2.395	0.000
H5	-0.161	-1.624	0.826
H6	-0.161	-1.624	-0.826

	C1	C2	N3	H4	H5	H6
C1		1.1842	2.5364	1.0536	3.0827	3.0827
C2	1.1842		1.3525	2.2378	1.9785	1.9785
N3	2.5364	1.3525		3.5898	0.9970	0.9970
H4	1.0536	2.2378	3.5898		4.1032	4.1032
H5	3.0827	1.9785	0.9970	4.1032		1.6518
H6	3.0827	1.9785	0.9970	4.1032	1.6518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	178.139	C2	C1	H4	179.705
C2	N3	H5	113.868	C2	N3	H6	113.868
H5	N3	H6	111.861

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HF/6-311G**

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	0.062
2	C	0.010
3	N	-0.640
4	H	0.116
5	H	0.226
6	H	0.226

	x	y	z	Total
	-1.130	-1.351	0.000	1.761
CHELPG
AIM
ESP

	x	y	z
x	2.146	-0.260	0.000
y	-0.260	6.055	0.000
z	0.000	0.000	2.426

<r²>	43.780
(<r²>)^1/2	6.617

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)