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	hartrees
Energy at 0K	-132.536490
Energy at 298.15K	-132.538321
HF Energy	-132.536490
Nuclear repulsion energy	58.877741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3438	3417	3.17
2	A'	3427	3406	95.84
3	A'	2188	2174	126.75
4	A'	1564	1554	21.98
5	A'	1070	1063	14.08
6	A'	574	570	173.15
7	A'	457	454	81.28
8	A'	291	289	30.81
9	A"	3525	3504	31.54
10	A"	1146	1139	0.44
11	A"	597	593	43.29
12	A"	312	310	6.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.078	1.379	0.000
C2	0.000	0.156	0.000
N3	0.023	-1.200	0.000
H4	0.094	2.454	0.000
H5	-0.361	-1.632	0.843
H6	-0.361	-1.632	-0.843

	C1	C2	N3	H4	H5	H6
C1		1.2252	2.5798	1.0750	3.1577	3.1577
C2	1.2252		1.3567	2.2994	2.0100	2.0100
N3	2.5798	1.3567		3.6547	1.0222	1.0222
H4	1.0750	2.2994	3.6547		4.1969	4.1969
H5	3.1577	2.0100	1.0222	4.1969		1.6862
H6	3.1577	2.0100	1.0222	4.1969	1.6862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.380	C2	C1	H4	177.176
C2	N3	H5	114.596	C2	N3	H6	114.596
H5	N3	H6	111.134

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.785
2	C	-0.221
3	N	-0.056
4	H	-0.490
5	H	-0.008
6	H	-0.008

	x	y	z	Total
	-1.119	-1.494	0.000	1.866
CHELPG
AIM
ESP

	x	y	z
x	4.029	0.260	0.000
y	0.260	7.962	0.000
z	0.000	0.000	3.931

<r²>	45.353
(<r²>)^1/2	6.734

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)