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	hartrees
Energy at 0K	-132.643145
Energy at 298.15K	-132.645368
HF Energy	-132.643145
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3392	16.41
2	A'	3512	3346	89.66
3	A'	2288	2179	98.54
4	A'	1626	1549	24.26
5	A'	1097	1045	14.74
6	A'	689	656	201.88
7	A'	523	498	90.42
8	A'	436	415	12.18
9	A"	3653	3480	34.58
10	A"	1215	1158	0.14
11	A"	706	672	31.57
12	A"	368	350	7.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.058	1.369	0.000
C2	0.000	0.159	0.000
N3	0.138	-1.192	0.000
H4	-0.119	2.437	0.000
H5	-0.248	-1.628	0.834
H6	-0.248	-1.628	-0.834

	C1	C2	N3	H4	H5	H6
C1		1.2111	2.5680	1.0705	3.1162	3.1162
C2	1.2111		1.3578	2.2816	1.9873	1.9873
N3	2.5680	1.3578		3.6384	1.0168	1.0168
H4	1.0705	2.2816	3.6384		4.1520	4.1520
H5	3.1162	1.9873	1.0168	4.1520		1.6672
H6	3.1162	1.9873	1.0168	4.1520	1.6672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.926	C2	C1	H4	179.475
C2	N3	H5	112.839	C2	N3	H6	112.839
H5	N3	H6	110.132

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: wB97X-D/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	-0.101
2	C	0.044
3	N	-0.219
4	H	0.017
5	H	0.129
6	H	0.129

	x	y	z	Total
	-1.162	-1.487	0.000	1.887
CHELPG
AIM
ESP

	x	y	z
x	2.012	-0.091	0.000
y	-0.091	6.506	0.000
z	0.000	0.000	2.366

<r²>	44.388
(<r²>)^1/2	6.662

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)