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	hartrees
Energy at 0K	-130.176812
Energy at 298.15K	-130.179322
HF Energy	-130.176812
Nuclear repulsion energy	59.120381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3958	3232	173.01
2	A'	3921	3202	5.42
3	A'	2725	2225	1.75
4	A'	1963	1603	9.37
5	A'	1163	950	12.31
6	A'	918	750	161.82
7	A'	857	700	24.89
8	A'	498	406	15.83
9	A"	4103	3350	2.34
10	A"	1451	1185	0.57
11	A"	957	781	11.76
12	A"	451	368	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.106	1.354	0.000
C2	0.000	0.189	0.000
N3	0.193	-1.204	0.000
H4	-0.207	2.411	0.000
H5	-0.255	-1.620	0.831
H6	-0.255	-1.620	-0.831

	C1	C2	N3	H4	H5	H6
C1		1.1698	2.5758	1.0622	3.0913	3.0913
C2	1.1698		1.4067	2.2320	2.0068	2.0068
N3	2.5758	1.4067		3.6378	1.0313	1.0313
H4	1.0622	2.2320	3.6378		4.1163	4.1163
H5	3.0913	2.0068	1.0313	4.1163		1.6612
H6	3.0913	2.0068	1.0313	4.1163	1.6612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.307	C2	C1	H4	179.778
C2	N3	H5	109.836	C2	N3	H6	109.836
H5	N3	H6	107.292

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HF/STO-3G

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	-0.143
2	C	0.040
3	N	-0.377
4	H	0.104
5	H	0.188
6	H	0.188

	x	y	z	Total
	-1.541	-0.562	0.000	1.640
CHELPG
AIM
ESP

	x	y	z
x	0.446	-0.053	0.000
y	-0.053	3.794	0.000
z	0.000	0.000	1.047

<r²>	43.940
(<r²>)^1/2	6.629

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)