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	hartrees
Energy at 0K	-132.742108
Energy at 298.15K	-132.744260
HF Energy	-132.742108
Nuclear repulsion energy	59.602088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3412	11.32
2	A'	3484	3368	93.52
3	A'	2245	2170	113.96
4	A'	1641	1586	26.81
5	A'	1083	1047	15.51
6	A'	615	594	190.97
7	A'	492	476	114.11
8	A'	427	413	11.12
9	A"	3612	3492	32.72
10	A"	1202	1162	0.02
11	A"	699	676	38.76
12	A"	368	355	8.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	1.362	0.000
C2	0.000	0.161	0.000
N3	0.093	-1.185	0.000
H4	-0.042	2.421	0.000
H5	-0.252	-1.635	0.835
H6	-0.252	-1.635	-0.835

	C1	C2	N3	H4	H5	H6
C1		1.2009	2.5496	1.0594	3.1202	3.1202
C2	1.2009		1.3496	2.2603	1.9970	1.9970
N3	2.5496	1.3496		3.6088	1.0096	1.0096
H4	1.0594	2.2603	3.6088		4.1467	4.1467
H5	3.1202	1.9970	1.0096	4.1467		1.6706
H6	3.1202	1.9970	1.0096	4.1467	1.6706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.893	C2	C1	H4	179.555
C2	N3	H5	114.903	C2	N3	H6	114.903
H5	N3	H6	111.659

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3LYP/cc-pVTZ

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	-0.417
2	C	0.165
3	N	-0.204
4	H	0.129
5	H	0.163
6	H	0.163

	x	y	z	Total
	-1.008	-1.540	0.000	1.840
CHELPG
AIM
ESP

	x	y	z
x	2.854	0.013	0.000
y	0.013	6.921	0.000
z	0.000	0.000	3.060

<r²>	44.303
(<r²>)^1/2	6.656

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)