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	hartrees
Energy at 0K	-132.642262
Energy at 298.15K	-132.644424
HF Energy	-132.642262
Nuclear repulsion energy	59.541057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3557	3419	9.41
2	A'	3527	3390	92.04
3	A'	2273	2185	87.06
4	A'	1634	1571	24.60
5	A'	1096	1054	12.33
6	A'	642	617	193.85
7	A'	498	479	95.51
8	A'	417	401	18.66
9	A"	3644	3503	31.11
10	A"	1195	1149	0.00
11	A"	698	671	34.56
12	A"	377	362	6.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.035	1.363	0.000
C2	0.000	0.159	0.000
N3	0.111	-1.185	0.000
H4	-0.076	2.424	0.000
H5	-0.248	-1.632	0.833
H6	-0.248	-1.632	-0.833

	C1	C2	N3	H4	H5	H6
C1		1.2043	2.5527	1.0616	3.1159	3.1159
C2	1.2043		1.3493	2.2659	1.9908	1.9908
N3	2.5527	1.3493		3.6142	1.0112	1.0112
H4	1.0616	2.2659	3.6142		4.1439	4.1439
H5	3.1159	1.9908	1.0112	4.1439		1.6660
H6	3.1159	1.9908	1.0112	4.1439	1.6660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.911	C2	C1	H4	179.437
C2	N3	H5	114.236	C2	N3	H6	114.236
H5	N3	H6	110.926

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3PW91/6-31G(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	-0.198
2	C	0.098
3	N	-0.672
4	H	0.201
5	H	0.286
6	H	0.286

	x	y	z	Total
	-1.078	-1.447	0.000	1.805
CHELPG
AIM
ESP

	x	y	z
x	2.213	-0.028	0.000
y	-0.028	6.407	0.000
z	0.000	0.000	2.569

<r²>	43.918
(<r²>)^1/2	6.627

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)