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	hartrees
Energy at 0K	-131.993118
Energy at 298.15K	-131.995071
HF Energy	-131.993118
Nuclear repulsion energy	59.695474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3479	23.07
2	A'	3401	3401	115.81
3	A'	2222	2222	150.47
4	A'	1554	1554	34.92
5	A'	1118	1118	18.13
6	A'	489	489	11.97
7	A'	436	436	281.00
8	A'	388	388	19.90
9	A"	3566	3566	60.55
10	A"	1119	1119	0.08
11	A"	666	666	40.33
12	A"	362	362	11.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	1.361	0.000
C2	0.000	0.154	0.000
N3	0.075	-1.173	0.000
H4	-0.034	2.431	0.000
H5	-0.204	-1.655	0.851
H6	-0.204	-1.655	-0.851

	C1	C2	N3	H4	H5	H6
C1		1.2067	2.5350	1.0704	3.1398	3.1398
C2	1.2067		1.3290	2.2771	2.0100	2.0100
N3	2.5350	1.3290		3.6054	1.0172	1.0172
H4	1.0704	2.2771	3.6054		4.1775	4.1775
H5	3.1398	2.0100	1.0172	4.1775		1.7015
H6	3.1398	2.0100	1.0172	4.1775	1.7015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.408	C2	C1	H4	179.494
C2	N3	H5	117.286	C2	N3	H6	117.286
H5	N3	H6	113.522

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: SVWN/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	0.000
2	C	0.169
3	N	-0.845
4	H	0.227
5	H	0.224
6	H	0.224

	x	y	z	Total
	-0.820	-1.781	0.000	1.961
CHELPG
AIM
ESP

	x	y	z
x	3.859	-0.035	0.000
y	-0.035	7.701	0.000
z	0.000	0.000	3.785

<r²>	44.337
(<r²>)^1/2	6.659

All results from a given calculation for HCCNH2 (Ethynamine)

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

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)