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	hartrees
Energy at 0K	-132.673287
Energy at 298.15K	-132.675505
HF Energy	-132.673287
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3431	19.92
2	A'	3496	3344	88.48
3	A'	2277	2178	110.82
4	A'	1650	1578	35.27
5	A'	1097	1050	16.91
6	A'	615	589	207.21
7	A'	521	499	120.51
8	A'	457	437	22.77
9	A"	3678	3518	34.32
10	A"	1209	1156	0.04
11	A"	715	684	37.21
12	A"	378	362	9.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	1.361	0.000
C2	0.000	0.161	0.000
N3	0.123	-1.183	0.000
H4	-0.109	2.421	0.000
H5	-0.215	-1.635	0.837
H6	-0.215	-1.635	-0.837

	C1	C2	N3	H4	H5	H6
C1		1.2005	2.5503	1.0617	3.1143	3.1143
C2	1.2005		1.3504	2.2623	1.9932	1.9932
N3	2.5503	1.3504		3.6119	1.0093	1.0093
H4	1.0617	2.2623	3.6119		4.1425	4.1425
H5	3.1143	1.9932	1.0093	4.1425		1.6746
H6	3.1143	1.9932	1.0093	4.1425	1.6746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.337	C2	C1	H4	179.552
C2	N3	H5	114.500	C2	N3	H6	114.500
H5	N3	H6	112.113

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: wB97X-D/6-311G**

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	-0.045
2	C	0.029
3	N	-0.574
4	H	0.117
5	H	0.237
6	H	0.237

	x	y	z	Total
	-1.102	-1.529	0.000	1.885
CHELPG
AIM
ESP

	x	y	z
x	2.190	-0.110	0.000
y	-0.110	6.525	0.000
z	0.000	0.000	2.498

<r²>	44.104
(<r²>)^1/2	6.641

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)