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	hartrees
Energy at 0K	-132.649608
Energy at 298.15K	-132.651527
HF Energy	-132.649608
Nuclear repulsion energy	59.338570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3425	6.83
2	A'	3444	3394	89.09
3	A'	2198	2167	120.95
4	A'	1618	1595	30.54
5	A'	1070	1054	15.66
6	A'	567	559	201.81
7	A'	467	460	106.75
8	A'	318	313	37.37
9	A"	3561	3510	27.80
10	A"	1176	1159	0.13
11	A"	645	636	44.20
12	A"	334	329	8.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	1.370	0.000
C2	0.000	0.159	0.000
N3	0.070	-1.189	0.000
H4	0.001	2.435	0.000
H5	-0.271	-1.641	0.841
H6	-0.271	-1.641	-0.841

	C1	C2	N3	H4	H5	H6
C1		1.2114	2.5603	1.0645	3.1392	3.1392
C2	1.2114		1.3501	2.2758	2.0052	2.0052
N3	2.5603	1.3501		3.6247	1.0133	1.0133
H4	1.0645	2.2758	3.6247		4.1707	4.1707
H5	3.1392	2.0052	1.0133	4.1707		1.6812
H6	3.1392	2.0052	1.0133	4.1707	1.6812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.623	C2	C1	H4	179.149
C2	N3	H5	115.352	C2	N3	H6	115.352
H5	N3	H6	112.107

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B97D3/TZVP

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	-0.466
2	C	0.179
3	N	-0.317
4	H	0.123
5	H	0.241
6	H	0.241

	x	y	z	Total
	-1.090	-1.608	0.000	1.943
CHELPG
AIM
ESP

	x	y	z
x	2.664	0.059	0.000
y	0.059	7.219	0.000
z	0.000	0.000	2.796

<r²>	44.628
(<r²>)^1/2	6.680

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)