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	hartrees
Energy at 0K	-132.546509
Energy at 298.15K	-132.548482
HF Energy	-132.403922
Nuclear repulsion energy	59.199678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3576	11.29
2	A'	3534	3534	79.48
3	A'	2246	2246	72.88
4	A'	1666	1666	27.08
5	A'	1084	1084	10.72
6	A'	679	679	237.34
7	A'	482	482	75.03
8	A'	307	307	27.21
9	A"	3674	3674	24.31
10	A"	1218	1218	0.03
11	A"	634	634	35.91
12	A"	339	339	2.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.039	1.373	0.000
C2	0.000	0.160	0.000
N3	0.119	-1.195	0.000
H4	-0.096	2.433	0.000
H5	-0.251	-1.634	0.832
H6	-0.251	-1.634	-0.832

	C1	C2	N3	H4	H5	H6
C1		1.2132	2.5727	1.0613	3.1270	3.1270
C2	1.2132		1.3605	2.2743	1.9938	1.9938
N3	2.5727	1.3605		3.6340	1.0112	1.0112
H4	1.0613	2.2743	3.6340		4.1538	4.1538
H5	3.1270	1.9938	1.0112	4.1538		1.6643
H6	3.1270	1.9938	1.0112	4.1538	1.6643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.830	C2	C1	H4	178.804
C2	N3	H5	113.598	C2	N3	H6	113.598
H5	N3	H6	110.750

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B2PLYP/6-31G**

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	-0.252
2	C	0.253
3	N	-0.730
4	H	0.162
5	H	0.283
6	H	0.283

	x	y	z	Total
	-1.263	-1.315	0.000	1.824
CHELPG
AIM
ESP

	x	y	z
x	1.715	-0.040	0.000
y	-0.040	6.208	0.000
z	0.000	0.000	2.190

<r²>	44.441
(<r²>)^1/2	6.666

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)