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	hartrees
Energy at 0K	-22.925848
Energy at 298.15K	-22.928006
HF Energy	-22.925848
Nuclear repulsion energy	31.656157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3392	5.28
2	A'	3458	3352	75.49
3	A'	2203	2136	97.09
4	A'	1673	1622	33.14
5	A'	1053	1021	10.34
6	A'	685	664	227.16
7	A'	504	488	131.31
8	A'	421	408	7.02
9	A"	3584	3474	15.12
10	A"	1216	1179	0.09
11	A"	710	688	46.81
12	A"	348	338	10.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	1.378	0.000
C2	0.000	0.163	0.000
N3	0.089	-1.204	0.000
H4	-0.011	2.446	0.000
H5	-0.302	-1.631	0.837
H6	-0.302	-1.631	-0.837

	C1	C2	N3	H4	H5	H6
C1		1.2150	2.5837	1.0681	3.1378	3.1378
C2	1.2150		1.3701	2.2830	2.0027	2.0027
N3	2.5837	1.3701		3.6516	1.0176	1.0176
H4	1.0681	2.2830	3.6516		4.1723	4.1723
H5	3.1378	2.0027	1.0176	4.1723		1.6741
H6	3.1378	2.0027	1.0176	4.1723	1.6741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.332	C2	C1	H4	179.487
C2	N3	H5	113.189	C2	N3	H6	113.189
H5	N3	H6	110.688

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3LYP/CEP-121G*

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	-0.510
2	C	-0.082
3	N	-0.410
4	H	0.299
5	H	0.351
6	H	0.351

	x	y	z	Total
	-1.287	-1.410	0.000	1.909
CHELPG
AIM
ESP

	x	y	z
x	2.384	0.061	0.000
y	0.061	6.877	0.000
z	0.000	0.000	2.629

<r²>	38.165
(<r²>)^1/2	6.178

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)