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	hartrees
Energy at 0K	-132.575862
Energy at 298.15K	-132.578004
HF Energy	-132.413588
Nuclear repulsion energy	59.417020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3403	7.93
2	A'	3546	3386	91.90
3	A'	2249	2147	72.45
4	A'	1653	1579	23.45
5	A'	1079	1031	10.08
6	A'	689	658	203.04
7	A'	498	476	81.32
8	A'	398	380	15.13
9	A"	3651	3487	29.13
10	A"	1213	1158	0.03
11	A"	676	646	34.50
12	A"	363	347	4.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.035	1.367	0.000
C2	0.000	0.161	0.000
N3	0.116	-1.190	0.000
H4	-0.078	2.424	0.000
H5	-0.262	-1.627	0.829
H6	-0.262	-1.627	-0.829

	C1	C2	N3	H4	H5	H6
C1		1.2066	2.5616	1.0586	3.1151	3.1151
C2	1.2066		1.3560	2.2652	1.9883	1.9883
N3	2.5616	1.3560		3.6201	1.0107	1.0107
H4	1.0586	2.2652	3.6201		4.1399	4.1399
H5	3.1151	1.9883	1.0107	4.1399		1.6588
H6	3.1151	1.9883	1.0107	4.1399	1.6588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.755	C2	C1	H4	179.322
C2	N3	H5	113.506	C2	N3	H6	113.506
H5	N3	H6	110.297

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B2PLYP/6-31G(2df,p)

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	-0.190
2	C	0.064
3	N	-0.619
4	H	0.191
5	H	0.277
6	H	0.277

	x	y	z	Total
	-1.136	-1.315	0.000	1.738
CHELPG
AIM
ESP

	x	y	z
x	2.189	-0.017	0.000
y	-0.017	6.264	0.000
z	0.000	0.000	2.548

<r²>	44.163
(<r²>)^1/2	6.646

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)