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	hartrees
Energy at 0K	-132.545009
Energy at 298.15K	-132.547195
HF Energy	-132.545009
Nuclear repulsion energy	59.608049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3423	12.00
2	A'	3536	3386	93.33
3	A'	2287	2190	87.90
4	A'	1638	1568	25.13
5	A'	1104	1058	12.77
6	A'	646	619	192.64
7	A'	502	481	99.00
8	A'	428	410	17.01
9	A"	3664	3509	33.11
10	A"	1199	1149	0.00
11	A"	704	674	34.20
12	A"	382	366	6.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	1.361	0.000
C2	0.000	0.159	0.000
N3	0.116	-1.183	0.000
H4	-0.086	2.422	0.000
H5	-0.242	-1.630	0.832
H6	-0.242	-1.630	-0.832

	C1	C2	N3	H4	H5	H6
C1		1.2030	2.5496	1.0615	3.1116	3.1116
C2	1.2030		1.3475	2.2645	1.9880	1.9880
N3	2.5496	1.3475		3.6110	1.0102	1.0102
H4	1.0615	2.2645	3.6110		4.1394	4.1394
H5	3.1116	1.9880	1.0102	4.1394		1.6647
H6	3.1116	1.9880	1.0102	4.1394	1.6647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.975	C2	C1	H4	179.437
C2	N3	H5	114.198	C2	N3	H6	114.198
H5	N3	H6	110.953

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HSEh1PBE/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	-0.207
2	C	0.107
3	N	-0.670
4	H	0.198
5	H	0.286
6	H	0.286

	x	y	z	Total
	-1.077	-1.448	0.000	1.804
CHELPG
AIM
ESP

	x	y	z
x	2.212	-0.043	0.000
y	-0.043	6.375	0.000
z	0.000	0.000	2.565

<r²>	43.856
(<r²>)^1/2	6.622

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)