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	hartrees
Energy at 0K	-132.686567
Energy at 298.15K	-132.688751
HF Energy	-132.686567
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3591	22.37
2	A'	3478	3478	94.77
3	A'	2267	2267	138.48
4	A'	1644	1644	31.33
5	A'	1095	1095	19.39
6	A'	598	598	171.41
7	A'	506	506	121.34
8	A'	454	454	22.82
9	A"	3681	3681	45.37
10	A"	1198	1198	0.26
11	A"	701	701	40.89
12	A"	375	375	11.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	1.359	0.000
C2	0.000	0.162	0.000
N3	0.108	-1.182	0.000
H4	-0.080	2.420	0.000
H5	-0.226	-1.635	0.836
H6	-0.226	-1.635	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.1981	2.5459	1.0615	3.1142	3.1142
C2	1.1981		1.3485	2.2596	1.9943	1.9943
N3	2.5459	1.3485		3.6072	1.0078	1.0078
H4	1.0615	2.2596	3.6072		4.1424	4.1424
H5	3.1142	1.9943	1.0078	4.1424		1.6729
H6	3.1142	1.9943	1.0078	4.1424	1.6729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.197	C2	C1	H4	179.519
C2	N3	H5	114.871	C2	N3	H6	114.871
H5	N3	H6	112.192

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	0.062
2	C	0.113
3	N	-0.828
4	H	0.217
5	H	0.218
6	H	0.218

	x	y	z	Total
	-0.992	-1.463	0.000	1.767
CHELPG
AIM
ESP

	x	y	z
x	3.758	-0.100	0.000
y	-0.100	7.201	0.000
z	0.000	0.000	3.726

<r²>	44.253
(<r²>)^1/2	6.652

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)