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	hartrees
Energy at 0K	-132.747026
Energy at 298.15K	-132.749167
HF Energy	-132.747026
Nuclear repulsion energy	59.600696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3538	3538	13.98
2	A'	3485	3485	95.27
3	A'	2242	2242	123.90
4	A'	1640	1640	27.41
5	A'	1086	1086	17.05
6	A'	596	596	185.69
7	A'	494	494	129.73
8	A'	431	431	10.21
9	A"	3620	3620	36.97
10	A"	1197	1197	0.01
11	A"	704	704	42.38
12	A"	368	368	9.66

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	1.363	0.000
C2	0.000	0.161	0.000
N3	0.091	-1.184	0.000
H4	-0.042	2.422	0.000
H5	-0.244	-1.639	0.837
H6	-0.244	-1.639	-0.837

	C1	C2	N3	H4	H5	H6
C1		1.2017	2.5492	1.0600	3.1240	3.1240
C2	1.2017		1.3484	2.2617	1.9997	1.9997
N3	2.5492	1.3484		3.6091	1.0092	1.0092
H4	1.0600	2.2617	3.6091		4.1513	4.1513
H5	3.1240	1.9997	1.0092	4.1513		1.6731
H6	3.1240	1.9997	1.0092	4.1513	1.6731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.980	C2	C1	H4	179.514
C2	N3	H5	115.278	C2	N3	H6	115.278
H5	N3	H6	111.980

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.226
2	C	-0.087
3	N	-0.298
4	H	0.265
5	H	0.173
6	H	0.173

	x	y	z	Total
	-0.993	-1.547	0.000	1.838
CHELPG
AIM
ESP

	x	y	z
x	3.081	-0.014	0.000
y	-0.014	7.118	0.000
z	0.000	0.000	3.211

<r²>	44.407
(<r²>)^1/2	6.664

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)