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	hartrees
Energy at 0K	-132.627890
Energy at 298.15K	-132.629805
HF Energy	-132.627890
Nuclear repulsion energy	59.248504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3456	3456	2.98
2	A'	3429	3429	60.73
3	A'	2197	2197	97.68
4	A'	1663	1663	30.64
5	A'	1065	1065	10.85
6	A'	638	638	240.33
7	A'	471	471	68.52
8	A'	277	277	39.73
9	A"	3537	3537	12.00
10	A"	1207	1207	0.09
11	A"	634	634	37.50
12	A"	346	346	7.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.044	1.371	0.000
C2	0.000	0.159	0.000
N3	0.050	-1.194	0.000
H4	0.040	2.437	0.000
H5	-0.328	-1.628	0.836
H6	-0.328	-1.628	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.2123	2.5649	1.0663	3.1355	3.1355
C2	1.2123		1.3544	2.2781	2.0005	2.0005
N3	2.5649	1.3544		3.6312	1.0152	1.0152
H4	1.0663	2.2781	3.6312		4.1666	4.1666
H5	3.1355	2.0005	1.0152	4.1666		1.6725
H6	3.1355	2.0005	1.0152	4.1666	1.6725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.792	C2	C1	H4	177.688
C2	N3	H5	114.420	C2	N3	H6	114.420
H5	N3	H6	110.919

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B97D3/6-311G*

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	-0.189
2	C	0.165
3	N	-0.853
4	H	0.208
5	H	0.335
6	H	0.335

	x	y	z	Total
	-1.278	-1.525	0.000	1.989
CHELPG
AIM
ESP

	x	y	z
x	2.194	0.222	0.000
y	0.222	6.742	0.000
z	0.000	0.000	2.508

<r²>	44.523
(<r²>)^1/2	6.673

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)