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	hartrees
Energy at 0K	-132.636484
Energy at 298.15K	-132.638779
HF Energy	-132.636484
Nuclear repulsion energy	59.564094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3398	16.80
2	A'	3539	3370	100.99
3	A'	2311	2201	85.76
4	A'	1630	1553	28.07
5	A'	1096	1043	14.20
6	A'	669	637	198.15
7	A'	546	520	87.79
8	A'	471	448	21.03
9	A"	3658	3484	40.31
10	A"	1194	1138	0.00
11	A"	746	710	33.90
12	A"	395	376	6.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.067	1.360	0.000
C2	0.000	0.163	0.000
N3	0.140	-1.185	0.000
H4	-0.133	2.418	0.000
H5	-0.221	-1.630	0.833
H6	-0.221	-1.630	-0.833

	C1	C2	N3	H4	H5	H6
C1		1.1991	2.5530	1.0606	3.1072	3.1072
C2	1.1991		1.3546	2.2597	1.9886	1.9886
N3	2.5530	1.3546		3.6135	1.0107	1.0107
H4	1.0606	2.2597	3.6135		4.1338	4.1338
H5	3.1072	1.9886	1.0107	4.1338		1.6650
H6	3.1072	1.9886	1.0107	4.1338	1.6650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.290	C2	C1	H4	179.654
C2	N3	H5	113.641	C2	N3	H6	113.641
H5	N3	H6	110.910

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.183
2	C	0.030
3	N	-0.632
4	H	0.208
5	H	0.289
6	H	0.289

	x	y	z	Total
	-1.094	-1.342	0.000	1.731
CHELPG
AIM
ESP

	x	y	z
x	2.198	-0.120	0.000
y	-0.120	6.292	0.000
z	0.000	0.000	2.556

<r²>	43.947
(<r²>)^1/2	6.629

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)