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	hartrees
Energy at 0K	-22.880963
Energy at 298.15K	-22.883005
HF Energy	-22.880963
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3675	31.34
2	A'	3513	3513	83.92
3	A'	2242	2242	141.41
4	A'	1669	1669	59.55
5	A'	1102	1102	25.06
6	A'	562	562	137.87
7	A'	469	469	78.70
8	A'	378	378	401.85
9	A"	3814	3814	42.25
10	A"	1154	1154	6.86
11	A"	775	775	63.75
12	A"	348	348	17.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	1.408	0.000
C2	0.000	0.159	0.000
N3	0.002	-1.205	0.000
H4	-0.004	2.477	0.000
H5	0.003	-1.719	0.870
H6	0.003	-1.719	-0.870

	C1	C2	N3	H4	H5	H6
C1		1.2491	2.6130	1.0689	3.2461	3.2461
C2	1.2491		1.3640	2.3180	2.0699	2.0699
N3	2.6130	1.3640		3.6820	1.0107	1.0107
H4	1.0689	2.3180	3.6820		4.2855	4.2855
H5	3.2461	2.0699	1.0107	4.2855		1.7402
H6	3.2461	2.0699	1.0107	4.2855	1.7402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.965	C2	C1	H4	179.935
C2	N3	H5	120.582	C2	N3	H6	120.582
H5	N3	H6	118.837

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: wB97X-D/CEP-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	-0.505
2	C	-0.283
3	N	-0.303
4	H	0.401
5	H	0.345
6	H	0.345

	x	y	z	Total
	0.004	-1.908	0.000	1.908
CHELPG
AIM
ESP

	x	y	z
x	1.921	-0.010	0.000
y	-0.010	6.803	0.000
z	0.000	0.000	2.165

<r²>	38.914
(<r²>)^1/2	6.238

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: wB97X-D/CEP-31G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)