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	hartrees
Energy at 0K	-132.524251
Energy at 298.15K	-132.526245
HF Energy	-132.524251
Nuclear repulsion energy	59.131691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3459	3424	65.10
2	A'	3441	3405	23.45
3	A'	2208	2185	78.29
4	A'	1585	1569	19.66
5	A'	1071	1060	9.41
6	A'	647	640	189.38
7	A'	475	470	64.24
8	A'	325	322	32.38
9	A"	3524	3487	21.62
10	A"	1164	1152	0.01
11	A"	643	637	33.71
12	A"	356	352	5.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.373	0.000
C2	0.000	0.158	0.000
N3	0.092	-1.195	0.000
H4	-0.021	2.441	0.000
H5	-0.296	-1.633	0.836
H6	-0.296	-1.633	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.2153	2.5698	1.0679	3.1341	3.1341
C2	1.2153		1.3558	2.2832	1.9987	1.9987
N3	2.5698	1.3558		3.6375	1.0206	1.0206
H4	1.0679	2.2832	3.6375		4.1683	4.1683
H5	3.1341	1.9987	1.0206	4.1683		1.6721
H6	3.1341	1.9987	1.0206	4.1683	1.6721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.353	C2	C1	H4	179.387
C2	N3	H5	113.763	C2	N3	H6	113.763
H5	N3	H6	110.006

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBEultrafine/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	-0.179
2	C	0.100
3	N	-0.627
4	H	0.170
5	H	0.268
6	H	0.268

	x	y	z	Total
	-1.108	-1.469	0.000	1.840
CHELPG
AIM
ESP

	x	y	z
x	2.249	0.082	0.000
y	0.082	6.641	0.000
z	0.000	0.000	2.627

<r²>	44.415
(<r²>)^1/2	6.664

All results from a given calculation for HCCNH2 (Ethynamine)

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

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)