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	hartrees
Energy at 0K	-132.646073
Energy at 298.15K	-132.648297
HF Energy	-132.646073
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3592	17.31
2	A'	3529	3529	88.13
3	A'	2299	2299	87.76
4	A'	1645	1645	27.48
5	A'	1096	1096	13.46
6	A'	651	651	199.69
7	A'	516	516	103.73
8	A'	455	455	12.58
9	A"	3684	3684	34.09
10	A"	1206	1206	0.00
11	A"	703	703	34.40
12	A"	383	383	7.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	1.361	0.000
C2	0.000	0.162	0.000
N3	0.128	-1.185	0.000
H4	-0.114	2.421	0.000
H5	-0.228	-1.631	0.833
H6	-0.228	-1.631	-0.833

	C1	C2	N3	H4	H5	H6
C1		1.2006	2.5525	1.0613	3.1106	3.1106
C2	1.2006		1.3527	2.2618	1.9898	1.9898
N3	2.5525	1.3527		3.6137	1.0099	1.0099
H4	1.0613	2.2618	3.6137		4.1379	4.1379
H5	3.1106	1.9898	1.0099	4.1379		1.6664
H6	3.1106	1.9898	1.0099	4.1379	1.6664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.167	C2	C1	H4	179.404
C2	N3	H5	113.967	C2	N3	H6	113.967
H5	N3	H6	111.188

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.206
2	C	0.081
3	N	-0.667
4	H	0.212
5	H	0.290
6	H	0.290

	x	y	z	Total
	-1.094	-1.392	0.000	1.770
CHELPG
AIM
ESP

	x	y	z
x	2.201	-0.091	0.000
y	-0.091	6.318	0.000
z	0.000	0.000	2.551

<r²>	43.890
(<r²>)^1/2	6.625

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)