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	hartrees
Energy at 0K	-132.607663
Energy at 298.15K	-132.609634
HF Energy	-132.607663
Nuclear repulsion energy	59.243522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3478	63.69
2	A'	3454	3454	14.71
3	A'	2214	2214	79.60
4	A'	1610	1610	18.90
5	A'	1065	1065	9.44
6	A'	660	660	191.38
7	A'	476	476	63.53
8	A'	308	308	30.77
9	A"	3538	3538	18.40
10	A"	1182	1182	0.02
11	A"	643	643	33.91
12	A"	345	345	4.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	1.371	0.000
C2	0.000	0.159	0.000
N3	0.090	-1.194	0.000
H4	-0.017	2.435	0.000
H5	-0.299	-1.629	0.832
H6	-0.299	-1.629	-0.832

	C1	C2	N3	H4	H5	H6
C1		1.2120	2.5668	1.0638	3.1271	3.1271
C2	1.2120		1.3562	2.2757	1.9945	1.9945
N3	2.5668	1.3562		3.6304	1.0161	1.0161
H4	1.0638	2.2757	3.6304		4.1573	4.1573
H5	3.1271	1.9945	1.0161	4.1573		1.6644
H6	3.1271	1.9945	1.0161	4.1573	1.6644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.311	C2	C1	H4	179.301
C2	N3	H5	113.664	C2	N3	H6	113.664
H5	N3	H6	109.969

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B97D3/6-31G(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	-0.199
2	C	0.122
3	N	-0.623
4	H	0.169
5	H	0.266
6	H	0.266

	x	y	z	Total
	-1.115	-1.424	0.000	1.808
CHELPG
AIM
ESP

	x	y	z
x	2.244	0.086	0.000
y	0.086	6.595	0.000
z	0.000	0.000	2.612

<r²>	44.277
(<r²>)^1/2	6.654

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)