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	hartrees
Energy at 0K	-131.939008
Energy at 298.15K	-131.941002
HF Energy	-131.939008
Nuclear repulsion energy	59.167982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3443	3405	35.83
2	A'	3432	3395	85.23
3	A'	2235	2211	99.05
4	A'	1531	1514	25.67
5	A'	1115	1103	13.57
6	A'	578	572	179.13
7	A'	466	461	101.96
8	A'	364	360	23.29
9	A"	3526	3487	41.52
10	A"	1133	1121	0.03
11	A"	656	648	30.61
12	A"	346	343	8.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.372	0.000
C2	0.000	0.151	0.000
N3	0.101	-1.186	0.000
H4	-0.056	2.451	0.000
H5	-0.256	-1.644	0.846
H6	-0.256	-1.644	-0.846

	C1	C2	N3	H4	H5	H6
C1		1.2218	2.5614	1.0789	3.1413	3.1413
C2	1.2218		1.3406	2.3007	2.0005	2.0005
N3	2.5614	1.3406		3.6402	1.0263	1.0263
H4	1.0789	2.3007	3.6402		4.1858	4.1858
H5	3.1413	2.0005	1.0263	4.1858		1.6928
H6	3.1413	2.0005	1.0263	4.1858	1.6928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.760	C2	C1	H4	179.309
C2	N3	H5	114.741	C2	N3	H6	114.741
H5	N3	H6	111.123

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: LSDA/cc-pVDZ

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	-0.132
2	C	0.010
3	N	-0.191
4	H	0.021
5	H	0.147
6	H	0.147

	x	y	z	Total
	-1.066	-1.800	0.000	2.092
CHELPG
AIM
ESP

	x	y	z
x	2.009	0.021	0.000
y	0.021	6.837	0.000
z	0.000	0.000	2.408

<r²>	44.441
(<r²>)^1/2	6.666

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)