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	hartrees
Energy at 0K	-131.958962
Energy at 298.15K	-131.961283
HF Energy	-131.958962
Nuclear repulsion energy	59.535740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3401	6.03
2	A'	3519	3385	102.56
3	A'	2284	2197	96.80
4	A'	1690	1625	47.79
5	A'	1136	1093	17.96
6	A'	714	686	113.18
7	A'	562	541	12.33
8	A'	340	327	397.80
9	A"	3629	3491	36.60
10	A"	1181	1136	8.25
11	A"	893	859	26.04
12	A"	479	460	19.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.370	0.000
C2	0.000	0.160	0.000
N3	-0.001	-1.173	0.000
H4	0.003	2.429	0.000
H5	0.001	-1.698	0.866
H6	0.001	-1.698	-0.866

	C1	C2	N3	H4	H5	H6
C1		1.2096	2.5433	1.0593	3.1882	3.1882
C2	1.2096		1.3337	2.2689	2.0506	2.0506
N3	2.5433	1.3337		3.6026	1.0130	1.0130
H4	1.0593	2.2689	3.6026		4.2175	4.2175
H5	3.1882	2.0506	1.0130	4.2175		1.7328
H6	3.1882	2.0506	1.0130	4.2175	1.7328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.975	C2	C1	H4	179.845
C2	N3	H5	121.211	C2	N3	H6	121.211
H5	N3	H6	117.577

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3LYP/3-21G*

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	-0.019
2	C	0.138
3	N	-0.970
4	H	0.227
5	H	0.312
6	H	0.312

	x	y	z	Total
	0.010	-2.035	0.000	2.036
CHELPG
AIM
ESP

<r²>	44.124
(<r²>)^1/2	6.643

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)