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	hartrees
Energy at 0K	-132.681639
Energy at 298.15K	-132.683739
HF Energy	-132.681639
Nuclear repulsion energy	59.627215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3564	3437	20.01
2	A'	3494	3369	100.51
3	A'	2257	2177	128.89
4	A'	1642	1583	36.70
5	A'	1102	1062	18.72
6	A'	556	536	167.85
7	A'	488	470	183.30
8	A'	418	403	15.82
9	A"	3654	3523	40.77
10	A"	1190	1148	0.23
11	A"	699	674	44.45
12	A"	365	352	10.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	1.363	0.000
C2	0.000	0.159	0.000
N3	0.089	-1.181	0.000
H4	-0.048	2.425	0.000
H5	-0.227	-1.643	0.840
H6	-0.227	-1.643	-0.840

	C1	C2	N3	H4	H5	H6
C1		1.2037	2.5465	1.0622	3.1276	3.1276
C2	1.2037		1.3436	2.2659	2.0012	2.0012
N3	2.5465	1.3436		3.6086	1.0092	1.0092
H4	1.0622	2.2659	3.6086		4.1571	4.1571
H5	3.1276	2.0012	1.0092	4.1571		1.6807
H6	3.1276	2.0012	1.0092	4.1571	1.6807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.170	C2	C1	H4	179.482
C2	N3	H5	115.817	C2	N3	H6	115.817
H5	N3	H6	112.753

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3PW91/TZVP

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	-0.500
2	C	0.185
3	N	-0.340
4	H	0.153
5	H	0.251
6	H	0.251

	x	y	z	Total
	-1.042	-1.594	0.000	1.904
CHELPG
AIM
ESP

	x	y	z
x	2.587	-0.044	0.000
y	-0.044	6.967	0.000
z	0.000	0.000	2.713

<r²>	44.249
(<r²>)^1/2	6.652

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)