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	hartrees
Energy at 0K	-132.568020
Energy at 298.15K	-132.570012
HF Energy	-132.568020
Nuclear repulsion energy	59.249027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3455	3455	7.56
2	A'	3409	3409	93.30
3	A'	2182	2182	132.71
4	A'	1583	1583	25.33
5	A'	1072	1072	15.22
6	A'	576	576	169.28
7	A'	467	467	102.35
8	A'	361	361	24.61
9	A"	3536	3536	35.79
10	A"	1153	1153	0.18
11	A"	653	653	41.76
12	A"	350	350	8.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	1.371	0.000
C2	0.000	0.158	0.000
N3	0.069	-1.191	0.000
H4	0.012	2.440	0.000
H5	-0.285	-1.641	0.841
H6	-0.285	-1.641	-0.841

	C1	C2	N3	H4	H5	H6
C1		1.2129	2.5625	1.0684	3.1414	3.1414
C2	1.2129		1.3508	2.2813	2.0065	2.0065
N3	2.5625	1.3508		3.6307	1.0180	1.0180
H4	1.0684	2.2813	3.6307		4.1769	4.1769
H5	3.1414	2.0065	1.0180	4.1769		1.6830
H6	3.1414	2.0065	1.0180	4.1769	1.6830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.488	C2	C1	H4	179.438
C2	N3	H5	115.072	C2	N3	H6	115.072
H5	N3	H6	111.512

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.013
2	C	0.223
3	N	-0.815
4	H	0.200
5	H	0.202
6	H	0.202

	x	y	z	Total
	-0.996	-1.571	0.000	1.860
CHELPG
AIM
ESP

	x	y	z
x	3.927	0.043	0.000
y	0.043	7.723	0.000
z	0.000	0.000	3.846

<r²>	44.886
(<r²>)^1/2	6.700

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)