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	hartrees
Energy at 0K	-132.589417
Energy at 298.15K	-132.591574
HF Energy	-132.439978
Nuclear repulsion energy	59.367871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3559	3559	13.51
2	A'	3510	3510	84.66
3	A'	2226	2226	91.65
4	A'	1653	1653	30.13
5	A'	1077	1077	12.37
6	A'	672	672	221.56
7	A'	505	505	99.43
8	A'	406	406	9.19
9	A"	3647	3647	28.15
10	A"	1217	1217	0.00
11	A"	690	690	37.43
12	A"	359	359	6.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.368	0.000
C2	0.000	0.161	0.000
N3	0.105	-1.192	0.000
H4	-0.059	2.428	0.000
H5	-0.263	-1.629	0.834
H6	-0.263	-1.629	-0.834

	C1	C2	N3	H4	H5	H6
C1		1.2079	2.5635	1.0602	3.1202	3.1202
C2	1.2079		1.3566	2.2681	1.9917	1.9917
N3	2.5635	1.3566		3.6235	1.0107	1.0107
H4	1.0602	2.2681	3.6235		4.1467	4.1467
H5	3.1202	1.9917	1.0107	4.1467		1.6671
H6	3.1202	1.9917	1.0107	4.1467	1.6671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.740	C2	C1	H4	179.334
C2	N3	H5	113.766	C2	N3	H6	113.766
H5	N3	H6	111.125

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B2PLYP/6-311G**

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	-0.022
2	C	0.014
3	N	-0.546
4	H	0.106
5	H	0.223
6	H	0.223

	x	y	z	Total
	-1.175	-1.424	0.000	1.846
CHELPG
AIM
ESP

	x	y	z
x	2.183	-0.002	0.000
y	-0.002	6.478	0.000
z	0.000	0.000	2.500

<r²>	44.482
(<r²>)^1/2	6.669

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)