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	hartrees
Energy at 0K	-132.717720
Energy at 298.15K	-132.719816
HF Energy	-132.717720
Nuclear repulsion energy	59.494011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3415	7.08
2	A'	3478	3361	73.69
3	A'	2248	2173	100.33
4	A'	1693	1635	34.57
5	A'	1084	1047	13.18
6	A'	634	613	241.60
7	A'	487	470	93.66
8	A'	378	365	32.52
9	A"	3614	3493	18.45
10	A"	1226	1184	0.15
11	A"	682	659	37.76
12	A"	371	358	8.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	1.365	0.000
C2	0.000	0.162	0.000
N3	0.085	-1.187	0.000
H4	-0.027	2.427	0.000
H5	-0.266	-1.636	0.836
H6	-0.266	-1.636	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.2033	2.5538	1.0624	3.1263	3.1263
C2	1.2033		1.3516	2.2656	2.0005	2.0005
N3	2.5538	1.3516		3.6161	1.0115	1.0115
H4	1.0624	2.2656	3.6161		4.1554	4.1554
H5	3.1263	2.0005	1.0115	4.1554		1.6716
H6	3.1263	2.0005	1.0115	4.1554	1.6716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.676	C2	C1	H4	179.116
C2	N3	H5	114.922	C2	N3	H6	114.922
H5	N3	H6	111.441

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3LYPultrafine/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	-0.178
2	C	0.138
3	N	-0.868
4	H	0.228
5	H	0.340
6	H	0.340

	x	y	z	Total
	-1.192	-1.510	0.000	1.924
CHELPG
AIM
ESP

	x	y	z
x	2.138	0.055	0.000
y	0.055	6.535	0.000
z	0.000	0.000	2.467

<r²>	44.317
(<r²>)^1/2	6.657

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)