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	hartrees
Energy at 0K	-132.706159
Energy at 298.15K	-132.708159
HF Energy	-132.706159
Nuclear repulsion energy	59.204764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3420	9.08
2	A'	3492	3389	102.70
3	A'	2243	2177	131.32
4	A'	1618	1570	24.68
5	A'	1082	1050	16.87
6	A'	577	560	166.17
7	A'	475	461	114.92
8	A'	371	360	19.81
9	A"	3615	3508	37.52
10	A"	1183	1148	0.36
11	A"	648	629	43.21
12	A"	335	325	7.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	1.373	0.000
C2	0.000	0.159	0.000
N3	0.066	-1.193	0.000
H4	0.013	2.441	0.000
H5	-0.286	-1.640	0.840
H6	-0.286	-1.640	-0.840

	C1	C2	N3	H4	H5	H6
C1		1.2139	2.5670	1.0677	3.1429	3.1429
C2	1.2139		1.3544	2.2816	2.0064	2.0064
N3	2.5670	1.3544		3.6347	1.0142	1.0142
H4	1.0677	2.2816	3.6347		4.1774	4.1774
H5	3.1429	2.0064	1.0142	4.1774		1.6793
H6	3.1429	2.0064	1.0142	4.1774	1.6793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.432	C2	C1	H4	179.002
C2	N3	H5	115.041	C2	N3	H6	115.041
H5	N3	H6	111.769

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.919
2	C	-0.344
3	N	0.072
4	H	-0.564
5	H	-0.041
6	H	-0.041

	x	y	z	Total
	-1.029	-1.453	0.000	1.780
CHELPG
AIM
ESP

	x	y	z
x	3.875	0.068	0.000
y	0.068	7.635	0.000
z	0.000	0.000	3.826

<r²>	45.005
(<r²>)^1/2	6.709

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)