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	hartrees
Energy at 0K	-132.637257
Energy at 298.15K	-132.639395
HF Energy	-132.637257
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3599	3599	17.74
2	A'	3514	3514	82.84
3	A'	2295	2295	90.73
4	A'	1654	1654	33.16
5	A'	1103	1103	14.71
6	A'	632	632	227.28
7	A'	500	500	122.61
8	A'	419	419	16.44
9	A"	3700	3700	32.49
10	A"	1207	1207	0.19
11	A"	670	670	36.85
12	A"	373	373	5.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.075	1.365	0.000
C2	0.000	0.161	0.000
N3	0.143	-1.187	0.000
H4	-0.154	2.426	0.000
H5	-0.199	-1.639	0.837
H6	-0.199	-1.639	-0.837

	C1	C2	N3	H4	H5	H6
C1		1.2067	2.5612	1.0640	3.1212	3.1212
C2	1.2067		1.3551	2.2706	1.9949	1.9949
N3	2.5612	1.3551		3.6251	1.0107	1.0107
H4	1.0640	2.2706	3.6251		4.1509	4.1509
H5	3.1212	1.9949	1.0107	4.1509		1.6733
H6	3.1212	1.9949	1.0107	4.1509	1.6733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.501	C2	C1	H4	179.291
C2	N3	H5	114.175	C2	N3	H6	114.175
H5	N3	H6	111.741

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: wB97X-D/6-31G**

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	-0.287
2	C	0.274
3	N	-0.772
4	H	0.188
5	H	0.299
6	H	0.299

	x	y	z	Total
	-1.193	-1.431	0.000	1.863
CHELPG
AIM
ESP

	x	y	z
x	1.721	-0.175	0.000
y	-0.175	6.270	0.000
z	0.000	0.000	2.183

<r²>	44.107
(<r²>)^1/2	6.641

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)