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	hartrees
Energy at 0K	-132.646033
Energy at 298.15K	-132.648160
HF Energy	-132.646033
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3437	27.01
2	A'	3505	3338	94.00
3	A'	2276	2168	140.87
4	A'	1652	1573	39.48
5	A'	1104	1051	21.50
6	A'	581	553	187.33
7	A'	490	467	193.68
8	A'	434	413	15.05
9	A"	3714	3537	50.70
10	A"	1197	1140	0.17
11	A"	683	650	53.98
12	A"	376	358	10.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.060	1.368	0.000
C2	0.000	0.161	0.000
N3	0.123	-1.187	0.000
H4	-0.119	2.431	0.000
H5	-0.192	-1.648	0.841
H6	-0.192	-1.648	-0.841

	C1	C2	N3	H4	H5	H6
C1		1.2088	2.5611	1.0650	3.1343	3.1343
C2	1.2088		1.3529	2.2738	2.0044	2.0044
N3	2.5611	1.3529		3.6261	1.0102	1.0102
H4	1.0650	2.2738	3.6261		4.1662	4.1662
H5	3.1343	2.0044	1.0102	4.1662		1.6829
H6	3.1343	2.0044	1.0102	4.1662	1.6829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.611	C2	C1	H4	179.624
C2	N3	H5	115.265	C2	N3	H6	115.265
H5	N3	H6	112.813

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: wB97X-D/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	0.210
2	C	-0.366
3	N	-0.729
4	H	0.235
5	H	0.325
6	H	0.325

	x	y	z	Total
	-1.083	-1.509	0.000	1.857
CHELPG
AIM
ESP

	x	y	z
x	2.899	-0.208	0.000
y	-0.208	7.087	0.000
z	0.000	0.000	2.836

<r²>	44.650
(<r²>)^1/2	6.682

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)