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	hartrees
Energy at 0K	-131.906667
Energy at 298.15K	-131.909040
HF Energy	-131.906667
Nuclear repulsion energy	59.566833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3425	27.60
2	A'	3522	3386	91.78
3	A'	2289	2201	100.65
4	A'	1687	1621	54.33
5	A'	1146	1102	17.34
6	A'	722	694	128.08
7	A'	567	545	10.05
8	A'	372	358	410.94
9	A"	3663	3521	45.78
10	A"	1182	1136	9.95
11	A"	894	860	29.35
12	A"	481	463	21.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.369	0.000
C2	0.000	0.158	0.000
N3	-0.001	-1.172	0.000
H4	0.001	2.430	0.000
H5	0.001	-1.696	0.866
H6	0.001	-1.696	-0.866

	C1	C2	N3	H4	H5	H6
C1		1.2110	2.5418	1.0607	3.1852	3.1852
C2	1.2110		1.3309	2.2717	2.0466	2.0466
N3	2.5418	1.3309		3.6025	1.0122	1.0122
H4	1.0607	2.2717	3.6025		4.2158	4.2158
H5	3.1852	2.0466	1.0122	4.2158		1.7329
H6	3.1852	2.0466	1.0122	4.2158	1.7329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.986	C2	C1	H4	179.942
C2	N3	H5	121.131	C2	N3	H6	121.131
H5	N3	H6	117.738

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3PW91/3-21G

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	-0.041
2	C	0.136
3	N	-1.016
4	H	0.260
5	H	0.330
6	H	0.330

	x	y	z	Total
	0.006	-2.072	0.000	2.072
CHELPG
AIM
ESP

<r²>	44.045
(<r²>)^1/2	6.637

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)