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	hartrees
Energy at 0K	-132.545689
Energy at 298.15K	-132.547779
HF Energy	-132.545689
Nuclear repulsion energy	59.410046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3594	3432	23.90
2	A'	3515	3356	101.07
3	A'	2267	2164	143.45
4	A'	1645	1571	36.88
5	A'	1113	1062	20.53
6	A'	570	544	171.95
7	A'	485	463	187.84
8	A'	403	385	29.67
9	A"	3696	3529	51.90
10	A"	1191	1137	0.23
11	A"	689	658	54.82
12	A"	375	358	9.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.045	1.368	0.000
C2	0.000	0.158	0.000
N3	0.110	-1.185	0.000
H4	-0.091	2.432	0.000
H5	-0.203	-1.649	0.841
H6	-0.203	-1.649	-0.841

	C1	C2	N3	H4	H5	H6
C1		1.2111	2.5578	1.0650	3.1362	3.1362
C2	1.2111		1.3473	2.2761	2.0034	2.0034
N3	2.5578	1.3473		3.6227	1.0103	1.0103
H4	1.0650	2.2761	3.6227		4.1685	4.1685
H5	3.1362	2.0034	1.0103	4.1685		1.6820
H6	3.1362	2.0034	1.0103	4.1685	1.6820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.465	C2	C1	H4	179.691
C2	N3	H5	115.631	C2	N3	H6	115.631
H5	N3	H6	112.700

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HSEh1PBE/6-31+G**

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	0.221
2	C	-0.363
3	N	-0.728
4	H	0.225
5	H	0.323
6	H	0.323

	x	y	z	Total
	-1.053	-1.588	0.000	1.906
CHELPG
AIM
ESP

	x	y	z
x	2.917	-0.158	0.000
y	-0.158	7.184	0.000
z	0.000	0.000	2.840

<r²>	44.628
(<r²>)^1/2	6.680

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)