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	hartrees
Energy at 0K	-132.562279
Energy at 298.15K	-132.564419
HF Energy	-132.562279
Nuclear repulsion energy	59.612260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3433	11.35
2	A'	3498	3357	76.22
3	A'	2270	2179	107.39
4	A'	1695	1626	37.57
5	A'	1104	1060	14.41
6	A'	631	605	236.30
7	A'	493	473	110.13
8	A'	401	384	29.21
9	A"	3664	3516	24.57
10	A"	1228	1178	0.18
11	A"	693	665	38.41
12	A"	381	365	9.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	1.362	0.000
C2	0.000	0.159	0.000
N3	0.097	-1.184	0.000
H4	-0.053	2.425	0.000
H5	-0.248	-1.634	0.835
H6	-0.248	-1.634	-0.835

	C1	C2	N3	H4	H5	H6
C1		1.2033	2.5484	1.0632	3.1181	3.1181
C2	1.2033		1.3461	2.2665	1.9930	1.9930
N3	2.5484	1.3461		3.6116	1.0093	1.0093
H4	1.0632	2.2665	3.6116		4.1480	4.1480
H5	3.1181	1.9930	1.0093	4.1480		1.6703
H6	3.1181	1.9930	1.0093	4.1480	1.6703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.891	C2	C1	H4	179.269
C2	N3	H5	114.843	C2	N3	H6	114.843
H5	N3	H6	111.673

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HSEh1PBE/6-311G*

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	-0.159
2	C	0.145
3	N	-0.927
4	H	0.237
5	H	0.351
6	H	0.351

	x	y	z	Total
	-1.182	-1.549	0.000	1.949
CHELPG
AIM
ESP

	x	y	z
x	2.138	-0.007	0.000
y	-0.007	6.496	0.000
z	0.000	0.000	2.447

<r²>	44.107
(<r²>)^1/2	6.641

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)