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	hartrees
Energy at 0K	-132.579318
Energy at 298.15K	-132.581492
HF Energy	-132.579318
Nuclear repulsion energy	59.687730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3576	19.80
2	A'	3497	3497	96.94
3	A'	2264	2264	127.18
4	A'	1636	1636	29.28
5	A'	1105	1105	17.34
6	A'	604	604	180.08
7	A'	503	503	134.83
8	A'	442	442	10.21
9	A"	3665	3665	42.19
10	A"	1197	1197	0.02
11	A"	708	708	42.40
12	A"	376	376	9.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.029	1.360	0.000
C2	0.000	0.159	0.000
N3	0.101	-1.181	0.000
H4	-0.063	2.422	0.000
H5	-0.236	-1.633	0.836
H6	-0.236	-1.633	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.2018	2.5450	1.0620	3.1148	3.1148
C2	1.2018		1.3440	2.2638	1.9913	1.9913
N3	2.5450	1.3440		3.6068	1.0083	1.0083
H4	1.0620	2.2638	3.6068		4.1438	4.1438
H5	3.1148	1.9913	1.0083	4.1438		1.6712
H6	3.1148	1.9913	1.0083	4.1438	1.6712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.058	C2	C1	H4	179.579
C2	N3	H5	114.935	C2	N3	H6	114.935
H5	N3	H6	111.934

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBE1PBE/Def2TZVPP

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	-0.297
2	C	0.009
3	N	-0.318
4	H	0.215
5	H	0.196
6	H	0.196

	x	y	z	Total
	-1.001	-1.566	0.000	1.858
CHELPG
AIM
ESP

	x	y	z
x	3.061	-0.050	0.000
y	-0.050	7.042	0.000
z	0.000	0.000	3.185

<r²>	44.174
(<r²>)^1/2	6.646

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)