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	hartrees
Energy at 0K	-132.678036
Energy at 298.15K	-132.680032
HF Energy	-132.678036
Nuclear repulsion energy	59.234592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3373	23.74
2	A'	3505	3366	59.70
3	A'	2265	2175	80.04
4	A'	1674	1607	26.83
5	A'	1088	1045	11.40
6	A'	671	645	241.31
7	A'	483	464	71.93
8	A'	316	304	36.03
9	A"	3594	3451	19.17
10	A"	1220	1172	0.12
11	A"	650	624	33.95
12	A"	353	339	3.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	1.370	0.000
C2	0.000	0.162	0.000
N3	0.123	-1.192	0.000
H4	-0.106	2.433	0.000
H5	-0.240	-1.641	0.835
H6	-0.240	-1.641	-0.835

	C1	C2	N3	H4	H5	H6
C1		1.2094	2.5672	1.0644	3.1310	3.1310
C2	1.2094		1.3587	2.2738	2.0012	2.0012
N3	2.5672	1.3587		3.6316	1.0155	1.0155
H4	1.0644	2.2738	3.6316		4.1609	4.1609
H5	3.1310	2.0012	1.0155	4.1609		1.6699
H6	3.1310	2.0012	1.0155	4.1609	1.6699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.978	C2	C1	H4	178.935
C2	N3	H5	114.122	C2	N3	H6	114.122
H5	N3	H6	110.615

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3LYP/6-31G*

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	-0.303
2	C	0.283
3	N	-0.839
4	H	0.177
5	H	0.341
6	H	0.341

	x	y	z	Total
	-1.253	-1.392	0.000	1.873
CHELPG
AIM
ESP

	x	y	z
x	1.694	-0.068	0.000
y	-0.068	6.303	0.000
z	0.000	0.000	2.181

<r²>	44.341
(<r²>)^1/2	6.659

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)