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	hartrees
Energy at 0K	-132.670045
Energy at 298.15K	-132.671942
HF Energy	-132.670045
Nuclear repulsion energy	59.054193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3413	3404	6.17
2	A'	3400	3391	60.62
3	A'	2176	2170	90.83
4	A'	1649	1644	29.21
5	A'	1050	1048	9.92
6	A'	627	625	241.24
7	A'	466	465	62.64
8	A'	278	277	40.22
9	A"	3485	3477	10.17
10	A"	1195	1192	0.11
11	A"	628	627	36.73
12	A"	344	343	7.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.063	1.374	0.000
C2	0.000	0.162	0.000
N3	0.035	-1.198	0.000
H4	0.068	2.442	0.000
H5	-0.345	-1.634	0.840
H6	-0.345	-1.634	-0.840

	C1	C2	N3	H4	H5	H6
C1		1.2137	2.5722	1.0682	3.1499	3.1499
C2	1.2137		1.3604	2.2812	2.0129	2.0129
N3	2.5722	1.3604		3.6403	1.0205	1.0205
H4	1.0682	2.2812	3.6403		4.1826	4.1826
H5	3.1499	2.0129	1.0205	4.1826		1.6809
H6	3.1499	2.0129	1.0205	4.1826	1.6809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.555	C2	C1	H4	177.337
C2	N3	H5	114.681	C2	N3	H6	114.681
H5	N3	H6	110.891

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: BLYP/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	-0.207
2	C	0.146
3	N	-0.802
4	H	0.209
5	H	0.327
6	H	0.327

	x	y	z	Total
	-1.281	-1.505	0.000	1.977
CHELPG
AIM
ESP

	x	y	z
x	2.202	0.300	0.000
y	0.300	6.790	0.000
z	0.000	0.000	2.536

<r²>	44.867
(<r²>)^1/2	6.698

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)