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	hartrees
Energy at 0K	-132.534027
Energy at 298.15K	-132.536122
HF Energy	-132.534027
Nuclear repulsion energy	59.401933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3598	3437	25.09
2	A'	3515	3358	102.44
3	A'	2268	2167	142.58
4	A'	1645	1571	37.36
5	A'	1113	1064	20.39
6	A'	572	547	174.98
7	A'	485	464	186.29
8	A'	406	387	28.60
9	A"	3700	3535	52.98
10	A"	1192	1138	0.22
11	A"	689	658	55.20
12	A"	375	359	9.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.045	1.368	0.000
C2	0.000	0.158	0.000
N3	0.110	-1.185	0.000
H4	-0.091	2.433	0.000
H5	-0.204	-1.648	0.841
H6	-0.204	-1.648	-0.841

	C1	C2	N3	H4	H5	H6
C1		1.2113	2.5582	1.0653	3.1358	3.1358
C2	1.2113		1.3475	2.2766	2.0029	2.0029
N3	2.5582	1.3475		3.6234	1.0104	1.0104
H4	1.0653	2.2766	3.6234		4.1683	4.1683
H5	3.1358	2.0029	1.0104	4.1683		1.6820
H6	3.1358	2.0029	1.0104	4.1683	1.6820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.453	C2	C1	H4	179.699
C2	N3	H5	115.557	C2	N3	H6	115.557
H5	N3	H6	112.686

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBE1PBE/6-31+G**

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	0.227
2	C	-0.377
3	N	-0.727
4	H	0.228
5	H	0.324
6	H	0.324

	x	y	z	Total
	-1.058	-1.586	0.000	1.906
CHELPG
AIM
ESP

	x	y	z
x	2.910	-0.158	0.000
y	-0.158	7.172	0.000
z	0.000	0.000	2.836

<r²>	44.632
(<r²>)^1/2	6.681

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)