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	hartrees
Energy at 0K	-132.568682
Energy at 298.15K	-132.570683
HF Energy	-132.568682
Nuclear repulsion energy	59.237903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3442	3419	4.35
2	A'	3416	3392	89.57
3	A'	2188	2173	108.49
4	A'	1585	1574	24.02
5	A'	1069	1062	12.68
6	A'	612	608	187.34
7	A'	468	464	84.22
8	A'	351	348	27.90
9	A"	3522	3497	27.15
10	A"	1164	1156	0.04
11	A"	646	642	39.23
12	A"	347	345	7.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	1.371	0.000
C2	0.000	0.158	0.000
N3	0.073	-1.192	0.000
H4	0.013	2.439	0.000
H5	-0.299	-1.634	0.839
H6	-0.299	-1.634	-0.839

	C1	C2	N3	H4	H5	H6
C1		1.2128	2.5640	1.0678	3.1351	3.1351
C2	1.2128		1.3525	2.2806	2.0011	2.0011
N3	2.5640	1.3525		3.6316	1.0182	1.0182
H4	1.0678	2.2806	3.6316		4.1698	4.1698
H5	3.1351	2.0011	1.0182	4.1698		1.6779
H6	3.1351	2.0011	1.0182	4.1698	1.6779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.326	C2	C1	H4	179.451
C2	N3	H5	114.408	C2	N3	H6	114.408
H5	N3	H6	110.954

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBE/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	-0.388
2	C	0.127
3	N	-0.177
4	H	0.122
5	H	0.158
6	H	0.158

	x	y	z	Total
	-1.046	-1.597	0.000	1.909
CHELPG
AIM
ESP

	x	y	z
x	2.925	0.115	0.000
y	0.115	7.199	0.000
z	0.000	0.000	3.128

<r²>	44.665
(<r²>)^1/2	6.683

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)