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	hartrees
Energy at 0K	-132.586657
Energy at 298.15K	-132.588842
HF Energy	-132.586657
Nuclear repulsion energy	59.702528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3569	3430	17.01
2	A'	3497	3361	95.61
3	A'	2265	2177	119.63
4	A'	1638	1574	28.77
5	A'	1102	1059	16.32
6	A'	616	592	184.74
7	A'	501	481	124.07
8	A'	440	423	9.83
9	A"	3656	3514	38.48
10	A"	1201	1154	0.02
11	A"	706	679	39.57
12	A"	376	361	9.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.029	1.360	0.000
C2	0.000	0.159	0.000
N3	0.103	-1.182	0.000
H4	-0.061	2.420	0.000
H5	-0.241	-1.631	0.834
H6	-0.241	-1.631	-0.834

	C1	C2	N3	H4	H5	H6
C1		1.2009	2.5446	1.0612	3.1121	3.1121
C2	1.2009		1.3446	2.2621	1.9897	1.9897
N3	2.5446	1.3446		3.6057	1.0083	1.0083
H4	1.0612	2.2621	3.6057		4.1403	4.1403
H5	3.1121	1.9897	1.0083	4.1403		1.6690
H6	3.1121	1.9897	1.0083	4.1403	1.6690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.006	C2	C1	H4	179.623
C2	N3	H5	114.734	C2	N3	H6	114.734
H5	N3	H6	111.718

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HSEh1PBE/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	-0.407
2	C	0.142
3	N	-0.196
4	H	0.136
5	H	0.162
6	H	0.162

	x	y	z	Total
	-1.006	-1.569	0.000	1.864
CHELPG
AIM
ESP

	x	y	z
x	2.853	-0.025	0.000
y	-0.025	6.877	0.000
z	0.000	0.000	3.045

<r²>	44.086
(<r²>)^1/2	6.640

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)