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	hartrees
Energy at 0K	-132.726897
Energy at 298.15K	-132.729058
HF Energy	-132.726897
Nuclear repulsion energy	59.515005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3414	10.03
2	A'	3490	3374	90.02
3	A'	2249	2175	104.45
4	A'	1644	1590	30.68
5	A'	1086	1050	14.94
6	A'	613	593	208.76
7	A'	499	483	118.85
8	A'	428	414	10.73
9	A"	3613	3493	27.59
10	A"	1203	1163	0.06
11	A"	708	685	36.52
12	A"	370	358	8.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.364	0.000
C2	0.000	0.161	0.000
N3	0.099	-1.186	0.000
H4	-0.056	2.424	0.000
H5	-0.245	-1.638	0.837
H6	-0.245	-1.638	-0.837

	C1	C2	N3	H4	H5	H6
C1		1.2030	2.5531	1.0607	3.1247	3.1247
C2	1.2030		1.3510	2.2636	1.9998	1.9998
N3	2.5531	1.3510		3.6136	1.0117	1.0117
H4	1.0607	2.2636	3.6136		4.1522	4.1522
H5	3.1247	1.9998	1.0117	4.1522		1.6743
H6	3.1247	1.9998	1.0117	4.1522	1.6743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.956	C2	C1	H4	179.414
C2	N3	H5	114.893	C2	N3	H6	114.893
H5	N3	H6	111.675

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3LYP/6-311G**

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	-0.028
2	C	0.008
3	N	-0.535
4	H	0.104
5	H	0.225
6	H	0.225

	x	y	z	Total
	-1.096	-1.552	0.000	1.900
CHELPG
AIM
ESP

	x	y	z
x	2.194	-0.003	0.000
y	-0.003	6.617	0.000
z	0.000	0.000	2.519

<r²>	44.285
(<r²>)^1/2	6.655

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)