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	hartrees
Energy at 0K	-131.899506
Energy at 298.15K	-131.901986
HF Energy	-131.899506
Nuclear repulsion energy	60.095822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3425	32.51
2	A'	3635	3302	103.21
3	A'	2405	2185	119.33
4	A'	1785	1622	40.74
5	A'	1129	1026	18.25
6	A'	681	618	248.16
7	A'	660	599	78.50
8	A'	506	459	69.19
9	A"	3865	3512	47.15
10	A"	1311	1191	0.04
11	A"	842	765	46.05
12	A"	425	386	12.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	1.346	0.000
C2	0.000	0.167	0.000
N3	0.147	-1.175	0.000
H4	-0.162	2.397	0.000
H5	-0.173	-1.626	0.828
H6	-0.173	-1.626	-0.828

	C1	C2	N3	H4	H5	H6
C1		1.1827	2.5321	1.0534	3.0869	3.0869
C2	1.1827		1.3498	2.2361	1.9825	1.9825
N3	2.5321	1.3498		3.5853	0.9957	0.9957
H4	1.0534	2.2361	3.5853		4.1076	4.1076
H5	3.0869	1.9825	0.9957	4.1076		1.6559
H6	3.0869	1.9825	0.9957	4.1076	1.6559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.966	C2	C1	H4	179.849
C2	N3	H5	114.556	C2	N3	H6	114.556
H5	N3	H6	112.519

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HF/TZVP

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	-0.531
2	C	0.177
3	N	-0.304
4	H	0.169
5	H	0.244
6	H	0.244

	x	y	z	Total
	-1.119	-1.328	0.000	1.737
CHELPG
AIM
ESP

	x	y	z
x	2.491	-0.216	0.000
y	-0.216	6.318	0.000
z	0.000	0.000	2.632

<r²>	43.865
(<r²>)^1/2	6.623

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)