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	hartrees
Energy at 0K	-132.654742
Energy at 298.15K	-132.656739
HF Energy	-132.654742
Nuclear repulsion energy	59.365798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3465	3412	2.79
2	A'	3438	3386	86.75
3	A'	2188	2155	130.87
4	A'	1611	1586	22.20
5	A'	1065	1048	15.27
6	A'	601	592	171.46
7	A'	469	462	94.32
8	A'	352	346	22.16
9	A"	3546	3492	30.21
10	A"	1178	1160	0.37
11	A"	653	643	40.38
12	A"	342	337	8.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	1.369	0.000
C2	0.000	0.159	0.000
N3	0.072	-1.190	0.000
H4	0.009	2.433	0.000
H5	-0.287	-1.635	0.837
H6	-0.287	-1.635	-0.837

	C1	C2	N3	H4	H5	H6
C1		1.2097	2.5599	1.0636	3.1321	3.1321
C2	1.2097		1.3515	2.2733	2.0001	2.0001
N3	2.5599	1.3515		3.6234	1.0130	1.0130
H4	1.0636	2.2733	3.6234		4.1628	4.1628
H5	3.1321	2.0001	1.0130	4.1628		1.6732
H6	3.1321	2.0001	1.0130	4.1628	1.6732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.455	C2	C1	H4	179.396
C2	N3	H5	114.781	C2	N3	H6	114.781
H5	N3	H6	111.342

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B97D3/aug-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	-1.337
2	C	1.115
3	N	-0.307
4	H	0.306
5	H	0.112
6	H	0.112

	x	y	z	Total
	-1.000	-1.517	0.000	1.817
CHELPG
AIM
ESP

	x	y	z
x	4.082	0.044	0.000
y	0.044	7.783	0.000
z	0.000	0.000	4.019

<r²>	44.714
(<r²>)^1/2	6.687

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)