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	hartrees
Energy at 0K	-132.576916
Energy at 298.15K	-132.579092
HF Energy	-132.576916
Nuclear repulsion energy	59.687041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3435	17.83
2	A'	3494	3360	99.94
3	A'	2262	2174	136.65
4	A'	1636	1573	28.19
5	A'	1103	1061	18.23
6	A'	597	574	162.39
7	A'	503	484	131.85
8	A'	441	424	9.49
9	A"	3660	3519	45.20
10	A"	1196	1150	0.26
11	A"	708	680	39.89
12	A"	374	360	9.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.027	1.360	0.000
C2	0.000	0.159	0.000
N3	0.099	-1.181	0.000
H4	-0.059	2.422	0.000
H5	-0.237	-1.634	0.836
H6	-0.237	-1.634	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.2014	2.5448	1.0618	3.1160	3.1160
C2	1.2014		1.3443	2.2632	1.9928	1.9928
N3	2.5448	1.3443		3.6065	1.0084	1.0084
H4	1.0618	2.2632	3.6065		4.1449	4.1449
H5	3.1160	1.9928	1.0084	4.1449		1.6723
H6	3.1160	1.9928	1.0084	4.1449	1.6723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.056	C2	C1	H4	179.578
C2	N3	H5	115.032	C2	N3	H6	115.032
H5	N3	H6	112.027

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	-1.411
2	C	0.967
3	N	-0.348
4	H	0.493
5	H	0.150
6	H	0.150

	x	y	z	Total
	-0.972	-1.512	0.000	1.797
CHELPG
AIM
ESP

<r²>	44.278
(<r²>)^1/2	6.654

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)