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	hartrees
Energy at 0K	-132.571804
Energy at 298.15K	-132.574000
HF Energy	-132.571804
Nuclear repulsion energy	59.628026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3574	3432	16.50
2	A'	3507	3368	92.93
3	A'	2270	2180	111.68
4	A'	1643	1578	33.43
5	A'	1106	1062	16.17
6	A'	608	584	198.60
7	A'	508	487	135.83
8	A'	444	427	10.50
9	A"	3662	3517	35.27
10	A"	1203	1155	0.07
11	A"	718	690	37.52
12	A"	380	365	9.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.039	1.361	0.000
C2	0.000	0.159	0.000
N3	0.110	-1.182	0.000
H4	-0.081	2.422	0.000
H5	-0.228	-1.635	0.837
H6	-0.228	-1.635	-0.837

	C1	C2	N3	H4	H5	H6
C1		1.2031	2.5477	1.0619	3.1166	3.1166
C2	1.2031		1.3454	2.2650	1.9925	1.9925
N3	2.5477	1.3454		3.6095	1.0098	1.0098
H4	1.0619	2.2650	3.6095		4.1453	4.1453
H5	3.1166	1.9925	1.0098	4.1453		1.6737
H6	3.1166	1.9925	1.0098	4.1453	1.6737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.162	C2	C1	H4	179.594
C2	N3	H5	114.807	C2	N3	H6	114.807
H5	N3	H6	111.934

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HSEh1PBE/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	-0.013
2	C	0.022
3	N	-0.582
4	H	0.109
5	H	0.232
6	H	0.232

	x	y	z	Total
	-1.084	-1.589	0.000	1.923
CHELPG
AIM
ESP

	x	y	z
x	2.197	-0.062	0.000
y	-0.062	6.582	0.000
z	0.000	0.000	2.500

<r²>	44.077
(<r²>)^1/2	6.639

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)