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	hartrees
Energy at 0K	-132.708082
Energy at 298.15K	-132.710057
HF Energy	-132.708082
Nuclear repulsion energy	59.122565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3382	27.98
2	A'	3490	3376	65.42
3	A'	2233	2160	126.17
4	A'	1623	1570	21.79
5	A'	1077	1042	13.85
6	A'	622	601	173.21
7	A'	479	463	97.65
8	A'	333	322	22.79
9	A"	3582	3465	27.72
10	A"	1188	1149	0.98
11	A"	639	618	44.73
12	A"	328	317	6.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.032	1.374	0.000
C2	0.000	0.159	0.000
N3	0.060	-1.197	0.000
H4	0.037	2.442	0.000
H5	-0.322	-1.629	0.838
H6	-0.322	-1.629	-0.838

	C1	C2	N3	H4	H5	H6
C1		1.2160	2.5716	1.0679	3.1378	3.1378
C2	1.2160		1.3571	2.2838	2.0002	2.0002
N3	2.5716	1.3571		3.6394	1.0166	1.0166
H4	1.0679	2.2838	3.6394		4.1718	4.1718
H5	3.1378	2.0002	1.0166	4.1718		1.6753
H6	3.1378	2.0002	1.0166	4.1718	1.6753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.993	C2	C1	H4	178.786
C2	N3	H5	114.068	C2	N3	H6	114.068
H5	N3	H6	110.968

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.781
2	C	-0.240
3	N	-0.146
4	H	-0.424
5	H	0.015
6	H	0.015

	x	y	z	Total
	-1.090	-1.403	0.000	1.776
CHELPG
AIM
ESP

	x	y	z
x	3.899	0.115	0.000
y	0.115	7.636	0.000
z	0.000	0.000	3.849

<r²>	44.948
(<r²>)^1/2	6.704

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)