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	hartrees
Energy at 0K	-132.601297
Energy at 298.15K	-132.603338
HF Energy	-132.452375
Nuclear repulsion energy	59.458766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3566	3403	19.16
2	A'	3511	3351	92.54
3	A'	2230	2128	108.19
4	A'	1659	1583	34.63
5	A'	1080	1030	15.34
6	A'	633	604	226.97
7	A'	486	464	109.76
8	A'	364	348	18.31
9	A"	3658	3491	36.24
10	A"	1208	1153	0.00
11	A"	662	632	45.65
12	A"	336	321	7.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	1.367	0.000
C2	0.000	0.161	0.000
N3	0.071	-1.190	0.000
H4	0.002	2.426	0.000
H5	-0.282	-1.631	0.836
H6	-0.282	-1.631	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.2063	2.5579	1.0595	3.1262	3.1262
C2	1.2063		1.3528	2.2657	1.9972	1.9972
N3	2.5579	1.3528		3.6173	1.0088	1.0088
H4	1.0595	2.2657	3.6173		4.1524	4.1524
H5	3.1262	1.9972	1.0088	4.1524		1.6721
H6	3.1262	1.9972	1.0088	4.1524	1.6721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.471	C2	C1	H4	178.954
C2	N3	H5	114.714	C2	N3	H6	114.714
H5	N3	H6	111.942

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B2PLYP/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	-0.429
2	C	0.120
3	N	-0.331
4	H	0.158
5	H	0.241
6	H	0.241

	x	y	z	Total
	-1.169	-1.398	0.000	1.822
CHELPG
AIM
ESP

	x	y	z
x	2.595	0.066	0.000
y	0.066	6.827	0.000
z	0.000	0.000	2.733

<r²>	44.600
(<r²>)^1/2	6.678

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B2PLYP/TZVP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)