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	hartrees
Energy at 0K	-132.573213
Energy at 298.15K	-132.575389
HF Energy	-132.573213
Nuclear repulsion energy	59.697421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3581	3581	19.40
2	A'	3490	3490	99.46
3	A'	2261	2261	138.87
4	A'	1635	1635	29.81
5	A'	1105	1105	18.04
6	A'	593	593	163.53
7	A'	503	503	137.36
8	A'	444	444	10.22
9	A"	3669	3669	45.94
10	A"	1192	1192	0.19
11	A"	710	710	41.27
12	A"	378	378	10.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.360	0.000
C2	0.000	0.159	0.000
N3	0.097	-1.181	0.000
H4	-0.054	2.422	0.000
H5	-0.238	-1.635	0.836
H6	-0.238	-1.635	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.2011	2.5440	1.0622	3.1164	3.1164
C2	1.2011		1.3437	2.2633	1.9933	1.9933
N3	2.5440	1.3437		3.6060	1.0086	1.0086
H4	1.0622	2.2633	3.6060		4.1458	4.1458
H5	3.1164	1.9933	1.0086	4.1458		1.6722
H6	3.1164	1.9933	1.0086	4.1458	1.6722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.048	C2	C1	H4	179.628
C2	N3	H5	115.118	C2	N3	H6	115.118
H5	N3	H6	111.992

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBE1PBE/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	0.034
2	C	0.233
3	N	-0.865
4	H	0.203
5	H	0.198
6	H	0.198

	x	y	z	Total
	-0.976	-1.524	0.000	1.810
CHELPG
AIM
ESP

	x	y	z
x	3.744	-0.061	0.000
y	-0.061	7.282	0.000
z	0.000	0.000	3.703

<r²>	44.263
(<r²>)^1/2	6.653

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)