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	hartrees
Energy at 0K	-131.902379
Energy at 298.15K	-131.904866
HF Energy	-131.902379
Nuclear repulsion energy	60.128917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3774	3429	30.68
2	A'	3621	3290	100.50
3	A'	2392	2173	131.05
4	A'	1775	1613	32.50
5	A'	1129	1026	17.94
6	A'	694	630	211.81
7	A'	655	595	61.07
8	A'	509	462	64.86
9	A"	3866	3513	50.35
10	A"	1304	1185	0.68
11	A"	837	761	43.61
12	A"	429	389	11.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	1.346	0.000
C2	0.000	0.167	0.000
N3	0.147	-1.175	0.000
H4	-0.161	2.396	0.000
H5	-0.180	-1.624	0.826
H6	-0.180	-1.624	-0.826

	C1	C2	N3	H4	H5	H6
C1		1.1819	2.5310	1.0529	3.0835	3.0835
C2	1.1819		1.3495	2.2348	1.9799	1.9799
N3	2.5310	1.3495		3.5838	0.9951	0.9951
H4	1.0529	2.2348	3.5838		4.1035	4.1035
H5	3.0835	1.9799	0.9951	4.1035		1.6513
H6	3.0835	1.9799	0.9951	4.1035	1.6513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.863	C2	C1	H4	179.997
C2	N3	H5	114.378	C2	N3	H6	114.378
H5	N3	H6	112.139

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HF/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	0.113
2	C	0.185
3	N	-0.929
4	H	0.230
5	H	0.200
6	H	0.200

	x	y	z	Total
	-1.025	-1.322	0.000	1.673
CHELPG
AIM
ESP

	x	y	z
x	3.542	-0.184	0.000
y	-0.184	6.600	0.000
z	0.000	0.000	3.556

<r²>	43.864
(<r²>)^1/2	6.623

All results from a given calculation for HCCNH2 (Ethynamine)

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

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)