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	hartrees
Energy at 0K	-131.998528
Energy at 298.15K	-132.000491
HF Energy	-131.998528
Nuclear repulsion energy	59.665336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3440	19.78
2	A'	3406	3374	116.38
3	A'	2219	2198	148.01
4	A'	1554	1540	32.63
5	A'	1115	1104	18.24
6	A'	493	488	25.96
7	A'	445	440	257.65
8	A'	387	384	20.54
9	A"	3560	3526	57.92
10	A"	1123	1113	0.02
11	A"	663	657	38.75
12	A"	360	356	11.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	1.361	0.000
C2	0.000	0.154	0.000
N3	0.077	-1.174	0.000
H4	-0.038	2.431	0.000
H5	-0.207	-1.654	0.851
H6	-0.207	-1.654	-0.851

	C1	C2	N3	H4	H5	H6
C1		1.2071	2.5370	1.0702	3.1392	3.1392
C2	1.2071		1.3306	2.2773	2.0093	2.0093
N3	2.5370	1.3306		3.6071	1.0172	1.0172
H4	1.0702	2.2773	3.6071		4.1766	4.1766
H5	3.1392	2.0093	1.0172	4.1766		1.7011
H6	3.1392	2.0093	1.0172	4.1766	1.7011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.372	C2	C1	H4	179.433
C2	N3	H5	117.081	C2	N3	H6	117.081
H5	N3	H6	113.485

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: LSDA/aug-cc-pVTZ

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	-1.375
2	C	1.103
3	N	-0.360
4	H	0.369
5	H	0.132
6	H	0.132

	x	y	z	Total
	-0.826	-1.754	0.000	1.939
CHELPG
AIM
ESP

	x	y	z
x	4.038	-0.031	0.000
y	-0.031	7.853	0.000
z	0.000	0.000	3.988

<r²>	44.376
(<r²>)^1/2	6.661

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)