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	hartrees
Energy at 0K	-132.692930
Energy at 298.15K	-132.695118
HF Energy	-132.692930
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3593	3432	23.88
2	A'	3490	3333	95.11
3	A'	2273	2171	130.29
4	A'	1647	1573	31.25
5	A'	1097	1048	19.01
6	A'	605	577	185.60
7	A'	511	488	125.64
8	A'	455	434	21.24
9	A"	3684	3519	43.28
10	A"	1204	1150	0.03
11	A"	703	672	42.31
12	A"	375	358	10.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.043	1.359	0.000
C2	0.000	0.161	0.000
N3	0.113	-1.182	0.000
H4	-0.090	2.420	0.000
H5	-0.220	-1.634	0.836
H6	-0.220	-1.634	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.1988	2.5463	1.0613	3.1132	3.1132
C2	1.1988		1.3483	2.2601	1.9928	1.9928
N3	2.5463	1.3483		3.6075	1.0069	1.0069
H4	1.0613	2.2601	3.6075		4.1412	4.1412
H5	3.1132	1.9928	1.0069	4.1412		1.6718
H6	3.1132	1.9928	1.0069	4.1412	1.6718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.264	C2	C1	H4	179.509
C2	N3	H5	114.821	C2	N3	H6	114.821
H5	N3	H6	112.239

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: wB97X-D/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	-0.301
2	C	-0.019
3	N	-0.255
4	H	0.266
5	H	0.155
6	H	0.155

	x	y	z	Total
	-1.008	-1.519	0.000	1.823
CHELPG
AIM
ESP

	x	y	z
x	3.057	-0.099	0.000
y	-0.099	6.991	0.000
z	0.000	0.000	3.177

<r²>	44.167
(<r²>)^1/2	6.646

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)