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	hartrees
Energy at 0K	-132.741247
Energy at 298.15K	-132.743385
HF Energy	-132.741247
Nuclear repulsion energy	59.607460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3540	3540	14.65
2	A'	3474	3474	97.88
3	A'	2238	2238	136.69
4	A'	1639	1639	27.96
5	A'	1085	1085	18.03
6	A'	583	583	169.29
7	A'	493	493	132.66
8	A'	432	432	8.86
9	A"	3622	3622	41.09
10	A"	1191	1191	0.14
11	A"	704	704	40.80
12	A"	369	369	9.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	1.362	0.000
C2	0.000	0.162	0.000
N3	0.087	-1.184	0.000
H4	-0.035	2.422	0.000
H5	-0.245	-1.640	0.837
H6	-0.245	-1.640	-0.837

	C1	C2	N3	H4	H5	H6
C1		1.2010	2.5482	1.0602	3.1258	3.1258
C2	1.2010		1.3482	2.2611	2.0019	2.0019
N3	2.5482	1.3482		3.6083	1.0097	1.0097
H4	1.0602	2.2611	3.6083		4.1534	4.1534
H5	3.1258	2.0019	1.0097	4.1534		1.6748
H6	3.1258	2.0019	1.0097	4.1534	1.6748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.975	C2	C1	H4	179.558
C2	N3	H5	115.469	C2	N3	H6	115.469
H5	N3	H6	112.068

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	0.014
2	C	0.138
3	N	-0.828
4	H	0.231
5	H	0.223
6	H	0.223

	x	y	z	Total
	-0.968	-1.503	0.000	1.788
CHELPG
AIM
ESP

	x	y	z
x	3.791	-0.033	0.000
y	-0.033	7.387	0.000
z	0.000	0.000	3.739

<r²>	44.505
(<r²>)^1/2	6.671

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)