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	hartrees
Energy at 0K	-130.948128
Energy at 298.15K	-130.950282
HF Energy	-130.948128
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3733	3733	170.39
2	A'	3601	3601	3.24
3	A'	2483	2483	6.72
4	A'	1811	1811	9.70
5	A'	1095	1095	8.14
6	A'	735	735	164.59
7	A'	651	651	41.06
8	A'	426	426	14.05
9	A"	3780	3780	0.59
10	A"	1338	1338	0.40
11	A"	791	791	14.75
12	A"	378	378	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	1.380	0.000
C2	0.000	0.180	0.000
N3	0.121	-1.227	0.000
H4	-0.029	2.456	0.000
H5	-0.372	-1.617	0.843
H6	-0.372	-1.617	-0.843

	C1	C2	N3	H4	H5	H6
C1		1.2001	2.6107	1.0760	3.1343	3.1343
C2	1.2001		1.4124	2.2761	2.0197	2.0197
N3	2.6107	1.4124		3.6862	1.0518	1.0518
H4	1.0760	2.2761	3.6862		4.1737	4.1737
H5	3.1343	2.0197	1.0518	4.1737		1.6858
H6	3.1343	2.0197	1.0518	4.1737	1.6858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.676	C2	C1	H4	179.743
C2	N3	H5	109.219	C2	N3	H6	109.219
H5	N3	H6	106.521

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: wB97X-D/STO-3G

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	-0.160
2	C	0.017
3	N	-0.369
4	H	0.113
5	H	0.199
6	H	0.199

	x	y	z	Total
	-1.579	-0.731	0.000	1.740
CHELPG
AIM
ESP

	x	y	z
x	0.503	0.162	0.000
y	0.162	4.170	0.000
z	0.000	0.000	1.094

<r²>	44.722
(<r²>)^1/2	6.687

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)