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	hartrees
Energy at 0K	-132.599838
Energy at 298.15K	-132.601927
HF Energy	-132.599838
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3689	3689	39.77
2	A'	3529	3529	80.79
3	A'	2297	2297	110.18
4	A'	1703	1703	60.47
5	A'	1136	1136	19.75
6	A'	518	518	64.38
7	A'	493	493	203.73
8	A'	405	405	350.63
9	A"	3812	3812	47.52
10	A"	1188	1188	9.75
11	A"	750	750	44.66
12	A"	376	376	14.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	1.376	0.000
C2	0.000	0.162	0.000
N3	0.003	-1.182	0.000
H4	-0.005	2.438	0.000
H5	0.002	-1.697	0.861
H6	0.002	-1.697	-0.861

	C1	C2	N3	H4	H5	H6
C1		1.2131	2.5571	1.0626	3.1913	3.1913
C2	1.2131		1.3440	2.2757	2.0494	2.0494
N3	2.5571	1.3440		3.6197	1.0036	1.0036
H4	1.0626	2.2757	3.6197		4.2242	4.2242
H5	3.1913	2.0494	1.0036	4.2242		1.7218
H6	3.1913	2.0494	1.0036	4.2242	1.7218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.975	C2	C1	H4	179.970
C2	N3	H5	120.929	C2	N3	H6	120.929
H5	N3	H6	118.142

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: wB97X-D/6-31G

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	-0.245
2	C	0.129
3	N	-0.858
4	H	0.261
5	H	0.357
6	H	0.357

	x	y	z	Total
	-0.003	-1.788	0.000	1.788
CHELPG
AIM
ESP

	x	y	z
x	1.294	-0.010	0.000
y	-0.010	6.186	0.000
z	0.000	0.000	1.890

<r²>	44.336
(<r²>)^1/2	6.659

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)