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	hartrees
Energy at 0K	-132.633096
Energy at 298.15K	-132.635193
HF Energy	-132.633096
Nuclear repulsion energy	59.467351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3600	3444	24.49
2	A'	3519	3366	97.35
3	A'	2271	2172	142.83
4	A'	1645	1573	36.82
5	A'	1110	1062	21.11
6	A'	574	549	176.73
7	A'	486	465	182.17
8	A'	408	390	25.18
9	A"	3703	3542	50.73
10	A"	1190	1138	0.22
11	A"	689	659	53.16
12	A"	376	360	8.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	1.367	0.000
C2	0.000	0.158	0.000
N3	0.112	-1.184	0.000
H4	-0.094	2.429	0.000
H5	-0.204	-1.646	0.839
H6	-0.204	-1.646	-0.839

	C1	C2	N3	H4	H5	H6
C1		1.2094	2.5559	1.0633	3.1320	3.1320
C2	1.2094		1.3472	2.2727	2.0009	2.0009
N3	2.5559	1.3472		3.6191	1.0088	1.0088
H4	1.0633	2.2727	3.6191		4.1626	4.1626
H5	3.1320	2.0009	1.0088	4.1626		1.6786
H6	3.1320	2.0009	1.0088	4.1626	1.6786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.463	C2	C1	H4	179.685
C2	N3	H5	115.520	C2	N3	H6	115.520
H5	N3	H6	112.605

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B1B95/6-31+G**

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	0.176
2	C	-0.313
3	N	-0.714
4	H	0.213
5	H	0.319
6	H	0.319

	x	y	z	Total
	-1.057	-1.561	0.000	1.885
CHELPG
AIM
ESP

	x	y	z
x	2.887	-0.161	0.000
y	-0.161	7.149	0.000
z	0.000	0.000	2.822

<r²>	44.536
(<r²>)^1/2	6.674

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)