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	hartrees
Energy at 0K	-131.863031
Energy at 298.15K	-131.865491
HF Energy	-131.863031
Nuclear repulsion energy	59.883815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3792	3429	36.21
2	A'	3648	3299	102.53
3	A'	2404	2174	131.60
4	A'	1785	1614	40.70
5	A'	1140	1030	19.47
6	A'	674	610	267.88
7	A'	649	587	75.17
8	A'	503	455	80.08
9	A"	3898	3525	56.81
10	A"	1305	1180	0.00
11	A"	837	757	57.64
12	A"	426	385	11.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.101	1.352	0.000
C2	0.000	0.166	0.000
N3	0.156	-1.177	0.000
H4	-0.182	2.404	0.000
H5	-0.154	-1.634	0.830
H6	-0.154	-1.634	-0.830

	C1	C2	N3	H4	H5	H6
C1		1.1903	2.5424	1.0557	3.0995	3.0995
C2	1.1903		1.3524	2.2459	1.9880	1.9880
N3	2.5424	1.3524		3.5979	0.9967	0.9967
H4	1.0557	2.2459	3.5979		4.1229	4.1229
H5	3.0995	1.9880	0.9967	4.1229		1.6593
H6	3.0995	1.9880	0.9967	4.1229	1.6593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	178.211	C2	C1	H4	179.575
C2	N3	H5	114.773	C2	N3	H6	114.773
H5	N3	H6	112.698

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HF/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	0.290
2	C	-0.480
3	N	-0.725
4	H	0.272
5	H	0.322
6	H	0.322

	x	y	z	Total
	-1.110	-1.351	0.000	1.748
CHELPG
AIM
ESP

	x	y	z
x	2.716	-0.290	0.000
y	-0.290	6.483	0.000
z	0.000	0.000	2.723

<r²>	44.194
(<r²>)^1/2	6.648

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HF/6-31+G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)