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	hartrees
Energy at 0K	-130.932512
Energy at 298.15K	-130.934653
HF Energy	-130.932512
Nuclear repulsion energy	58.399022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3728	3292	171.52
2	A'	3595	3174	4.47
3	A'	2479	2189	8.20
4	A'	1800	1589	10.08
5	A'	1104	975	5.99
6	A'	716	632	177.80
7	A'	632	558	40.72
8	A'	432	381	12.83
9	A"	3774	3332	1.31
10	A"	1324	1169	0.24
11	A"	786	694	14.49
12	A"	381	337	1.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	1.378	0.000
C2	0.000	0.177	0.000
N3	0.101	-1.222	0.000
H4	0.010	2.453	0.000
H5	-0.388	-1.614	0.843
H6	-0.388	-1.614	-0.843

	C1	C2	N3	H4	H5	H6
C1		1.2011	2.6018	1.0750	3.1340	3.1340
C2	1.2011		1.4028	2.2761	2.0171	2.0171
N3	2.6018	1.4028		3.6763	1.0501	1.0501
H4	1.0750	2.2761	3.6763		4.1725	4.1725
H5	3.1340	2.0171	1.0501	4.1725		1.6862
H6	3.1340	2.0171	1.0501	4.1725	1.6862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.401	C2	C1	H4	179.505
C2	N3	H5	109.805	C2	N3	H6	109.805
H5	N3	H6	106.801

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B1B95/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	-0.159
2	C	0.014
3	N	-0.374
4	H	0.112
5	H	0.203
6	H	0.203

	x	y	z	Total
	-1.567	-0.792	0.000	1.756
CHELPG
AIM
ESP

	x	y	z
x	0.502	0.215	0.000
y	0.215	4.186	0.000
z	0.000	0.000	1.093

<r²>	44.522
(<r²>)^1/2	6.673

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)