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	hartrees
Energy at 0K	-132.618226
Energy at 298.15K	-132.620279
HF Energy	-132.618226
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3691	3691	44.15
2	A'	3527	3527	89.29
3	A'	2269	2269	147.50
4	A'	1675	1675	65.47
5	A'	1120	1120	21.41
6	A'	522	522	117.71
7	A'	483	483	128.64
8	A'	393	393	361.65
9	A"	3829	3829	47.76
10	A"	1153	1153	9.09
11	A"	750	750	58.15
12	A"	370	370	18.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.383	0.000
C2	0.000	0.162	0.000
N3	0.005	-1.188	0.000
H4	-0.009	2.447	0.000
H5	0.006	-1.700	0.866
H6	0.006	-1.700	-0.866

	C1	C2	N3	H4	H5	H6
C1		1.2204	2.5712	1.0638	3.2025	3.2025
C2	1.2204		1.3508	2.2842	2.0542	2.0542
N3	2.5712	1.3508		3.6349	1.0057	1.0057
H4	1.0638	2.2842	3.6349		4.2365	4.2365
H5	3.2025	2.0542	1.0057	4.2365		1.7312
H6	3.2025	2.0542	1.0057	4.2365	1.7312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.908	C2	C1	H4	179.797
C2	N3	H5	120.612	C2	N3	H6	120.612
H5	N3	H6	118.776

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: wB97X-D/LANL2DZ

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	-0.456
2	C	0.188
3	N	-0.710
4	H	0.278
5	H	0.350
6	H	0.350

	x	y	z	Total
	0.007	-1.859	0.000	1.859
CHELPG
AIM
ESP

	x	y	z
x	1.742	-0.026	0.000
y	-0.026	6.522	0.000
z	0.000	0.000	2.007

<r²>	44.828
(<r²>)^1/2	6.695

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: wB97X-D/LANL2DZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)