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	hartrees
Energy at 0K	-132.654225
Energy at 298.15K	-132.656311
HF Energy	-132.654225
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3426	19.29
2	A'	3502	3353	93.83
3	A'	2279	2182	134.44
4	A'	1625	1556	28.28
5	A'	1094	1048	18.23
6	A'	602	576	170.23
7	A'	483	463	125.64
8	A'	412	394	11.83
9	A"	3676	3519	41.22
10	A"	1193	1142	0.55
11	A"	657	629	44.12
12	A"	349	334	8.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	1.370	0.000
C2	0.000	0.159	0.000
N3	0.095	-1.192	0.000
H4	-0.048	2.438	0.000
H5	-0.259	-1.636	0.838
H6	-0.259	-1.636	-0.838

	C1	C2	N3	H4	H5	H6
C1		1.2104	2.5637	1.0685	3.1295	3.1295
C2	1.2104		1.3543	2.2789	1.9980	1.9980
N3	2.5637	1.3543		3.6322	1.0125	1.0125
H4	1.0685	2.2789	3.6322		4.1643	4.1643
H5	3.1295	1.9980	1.0125	4.1643		1.6761
H6	3.1295	1.9980	1.0125	4.1643	1.6761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.766	C2	C1	H4	179.155
C2	N3	H5	114.396	C2	N3	H6	114.396
H5	N3	H6	111.728

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: wB97X-D/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	0.792
2	C	-0.306
3	N	-0.105
4	H	-0.407
5	H	0.013
6	H	0.013

	x	y	z	Total
	-1.052	-1.414	0.000	1.762
CHELPG
AIM
ESP

	x	y	z
x	3.857	-0.036	0.000
y	-0.036	7.398	0.000
z	0.000	0.000	3.821

<r²>	44.727
(<r²>)^1/2	6.688

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)