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	hartrees
Energy at 0K	-131.845571
Energy at 298.15K	-131.848054
HF Energy	-131.845571
Nuclear repulsion energy	59.872535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3771	3389	24.44
2	A'	3673	3300	79.47
3	A'	2431	2185	83.47
4	A'	1815	1631	36.66
5	A'	1138	1022	12.87
6	A'	752	676	275.32
7	A'	645	580	91.28
8	A'	506	455	41.75
9	A"	3868	3476	36.52
10	A"	1330	1195	0.03
11	A"	832	748	40.90
12	A"	426	383	5.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.129	1.348	0.000
C2	0.000	0.168	0.000
N3	0.186	-1.176	0.000
H4	-0.236	2.398	0.000
H5	-0.148	-1.630	0.825
H6	-0.148	-1.630	-0.825

	C1	C2	N3	H4	H5	H6
C1		1.1873	2.5438	1.0556	3.0897	3.0897
C2	1.1873		1.3567	2.2429	1.9829	1.9829
N3	2.5438	1.3567		3.5991	0.9985	0.9985
H4	1.0556	2.2429	3.5991		4.1122	4.1122
H5	3.0897	1.9829	0.9985	4.1122		1.6492
H6	3.0897	1.9829	0.9985	4.1122	1.6492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	178.340	C2	C1	H4	179.565
C2	N3	H5	113.821	C2	N3	H6	113.821
H5	N3	H6	111.347

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HF/6-31G*

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	-0.312
2	C	0.198
3	N	-0.928
4	H	0.277
5	H	0.382
6	H	0.382

	x	y	z	Total
	-1.261	-1.218	0.000	1.754
CHELPG
AIM
ESP

	x	y	z
x	1.675	-0.318	0.000
y	-0.318	5.787	0.000
z	0.000	0.000	2.089

<r²>	43.796
(<r²>)^1/2	6.618

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)