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	hartrees
Energy at 0K	-132.554166
Energy at 298.15K	-132.556223
HF Energy	-132.554166
Nuclear repulsion energy	59.337783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3561	3427	13.83
2	A'	3511	3378	101.03
3	A'	2267	2181	134.48
4	A'	1618	1557	26.40
5	A'	1102	1060	16.97
6	A'	592	569	161.95
7	A'	483	465	122.94
8	A'	391	376	16.56
9	A"	3657	3518	41.00
10	A"	1186	1141	0.44
11	A"	659	634	43.48
12	A"	347	334	7.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.370	0.000
C2	0.000	0.157	0.000
N3	0.084	-1.190	0.000
H4	-0.022	2.438	0.000
H5	-0.270	-1.635	0.838
H6	-0.270	-1.635	-0.838

	C1	C2	N3	H4	H5	H6
C1		1.2128	2.5609	1.0683	3.1311	3.1311
C2	1.2128		1.3492	2.2811	1.9969	1.9969
N3	2.5609	1.3492		3.6291	1.0127	1.0127
H4	1.0683	2.2811	3.6291		4.1660	4.1660
H5	3.1311	1.9969	1.0127	4.1660		1.6755
H6	3.1311	1.9969	1.0127	4.1660	1.6755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.631	C2	C1	H4	179.208
C2	N3	H5	114.693	C2	N3	H6	114.693
H5	N3	H6	111.634

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HSEh1PBE/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	0.796
2	C	-0.248
3	N	-0.122
4	H	-0.435
5	H	0.005
6	H	0.005

	x	y	z	Total
	-1.029	-1.477	0.000	1.800
CHELPG
AIM
ESP

	x	y	z
x	3.830	0.008	0.000
y	0.008	7.502	0.000
z	0.000	0.000	3.788

<r²>	44.712
(<r²>)^1/2	6.687

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)