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	hartrees
Energy at 0K	-132.507597
Energy at 298.15K	-132.509424
HF Energy	-132.507597
Nuclear repulsion energy	58.910443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3442	3393	60.11
2	A'	3424	3375	16.94
3	A'	2205	2173	78.51
4	A'	1623	1600	24.63
5	A'	1078	1062	9.44
6	A'	643	634	243.15
7	A'	468	461	50.05
8	A'	248	244	42.18
9	A"	3510	3460	16.92
10	A"	1183	1166	0.17
11	A"	604	596	32.47
12	A"	329	325	3.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.075	1.378	0.000
C2	0.000	0.158	0.000
N3	0.035	-1.201	0.000
H4	0.036	2.449	0.000
H5	-0.364	-1.628	0.840
H6	-0.364	-1.628	-0.840

	C1	C2	N3	H4	H5	H6
C1		1.2218	2.5788	1.0721	3.1512	3.1512
C2	1.2218		1.3595	2.2912	2.0068	2.0068
N3	2.5788	1.3595		3.6499	1.0231	1.0231
H4	1.0721	2.2912	3.6499		4.1816	4.1816
H5	3.1512	2.0068	1.0231	4.1816		1.6798
H6	3.1512	2.0068	1.0231	4.1816	1.6798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.027	C2	C1	H4	174.417
C2	N3	H5	114.023	C2	N3	H6	114.023
H5	N3	H6	110.363

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBE/6-31G*

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	-0.312
2	C	0.274
3	N	-0.824
4	H	0.178
5	H	0.342
6	H	0.342

	x	y	z	Total
	-1.423	-1.424	0.000	2.013
CHELPG
AIM
ESP

	x	y	z
x	1.765	0.339	0.000
y	0.339	6.534	0.000
z	0.000	0.000	2.227

<r²>	44.671
(<r²>)^1/2	6.684

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)