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	hartrees
Energy at 0K	-132.658288
Energy at 298.15K	-132.660485
HF Energy	-132.658288
Nuclear repulsion energy	59.628049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3582	3419	12.39
2	A'	3543	3382	93.19
3	A'	2289	2185	88.08
4	A'	1643	1569	25.42
5	A'	1103	1053	12.73
6	A'	648	619	193.75
7	A'	505	482	101.07
8	A'	433	414	14.55
9	A"	3671	3505	33.48
10	A"	1203	1149	0.00
11	A"	708	676	34.34
12	A"	382	364	6.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.041	1.361	0.000
C2	0.000	0.159	0.000
N3	0.116	-1.183	0.000
H4	-0.087	2.420	0.000
H5	-0.242	-1.629	0.832
H6	-0.242	-1.629	-0.832

	C1	C2	N3	H4	H5	H6
C1		1.2022	2.5492	1.0604	3.1102	3.1102
C2	1.2022		1.3479	2.2625	1.9874	1.9874
N3	2.5492	1.3479		3.6095	1.0094	1.0094
H4	1.0604	2.2625	3.6095		4.1370	4.1370
H5	3.1102	1.9874	1.0094	4.1370		1.6635
H6	3.1102	1.9874	1.0094	4.1370	1.6635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.991	C2	C1	H4	179.462
C2	N3	H5	114.165	C2	N3	H6	114.165
H5	N3	H6	110.984

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.202
2	C	0.103
3	N	-0.677
4	H	0.201
5	H	0.287
6	H	0.287

	x	y	z	Total
	-1.078	-1.434	0.000	1.794
CHELPG
AIM
ESP

	x	y	z
x	2.211	-0.048	0.000
y	-0.048	6.351	0.000
z	0.000	0.000	2.559

<r²>	43.815
(<r²>)^1/2	6.619

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)