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	hartrees
Energy at 0K	-132.625120
Energy at 298.15K	-132.627263
HF Energy	-132.454485
Nuclear repulsion energy	59.488102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3563	18.55
2	A'	3491	3491	91.32
3	A'	2216	2216	121.87
4	A'	1650	1650	27.29
5	A'	1078	1078	15.84
6	A'	626	626	184.36
7	A'	500	500	111.71
8	A'	421	421	7.17
9	A"	3653	3653	42.77
10	A"	1203	1203	0.32
11	A"	688	688	41.09
12	A"	361	361	8.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	1.366	0.000
C2	0.000	0.161	0.000
N3	0.090	-1.188	0.000
H4	-0.032	2.425	0.000
H5	-0.261	-1.634	0.834
H6	-0.261	-1.634	-0.834

	C1	C2	N3	H4	H5	H6
C1		1.2053	2.5566	1.0595	3.1234	3.1234
C2	1.2053		1.3523	2.2648	1.9961	1.9961
N3	2.5566	1.3523		3.6159	1.0087	1.0087
H4	1.0595	2.2648	3.6159		4.1502	4.1502
H5	3.1234	1.9961	1.0087	4.1502		1.6682
H6	3.1234	1.9961	1.0087	4.1502	1.6682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.782	C2	C1	H4	179.558
C2	N3	H5	114.651	C2	N3	H6	114.651
H5	N3	H6	111.558

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B2PLYP/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	0.012
2	C	0.162
3	N	-0.843
4	H	0.232
5	H	0.219
6	H	0.219

	x	y	z	Total
	-1.029	-1.391	0.000	1.730
CHELPG
AIM
ESP

	x	y	z
x	3.747	-0.034	0.000
y	-0.034	7.246	0.000
z	0.000	0.000	3.701

<r²>	44.651
(<r²>)^1/2	6.682

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)