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	hartrees
Energy at 0K	-22.892441
Energy at 298.15K	-22.894428
HF Energy	-22.892441
Nuclear repulsion energy	31.585752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3492	20.67
2	A'	3457	3369	79.84
3	A'	2193	2137	127.56
4	A'	1668	1625	47.94
5	A'	1085	1057	18.10
6	A'	520	507	139.74
7	A'	475	462	11.75
8	A'	322	314	394.90
9	A"	3714	3619	27.51
10	A"	1152	1123	5.23
11	A"	768	749	55.67
12	A"	356	347	18.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	1.391	0.000
C2	0.000	0.164	0.000
N3	0.001	-1.195	0.000
H4	-0.002	2.456	0.000
H5	0.002	-1.711	0.866
H6	0.002	-1.711	-0.866

	C1	C2	N3	H4	H5	H6
C1		1.2268	2.5853	1.0651	3.2207	3.2207
C2	1.2268		1.3585	2.2919	2.0657	2.0657
N3	2.5853	1.3585		3.6503	1.0087	1.0087
H4	1.0651	2.2919	3.6503		4.2562	4.2562
H5	3.2207	2.0657	1.0087	4.2562		1.7327
H6	3.2207	2.0657	1.0087	4.2562	1.7327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.964	C2	C1	H4	179.910
C2	N3	H5	120.816	C2	N3	H6	120.816
H5	N3	H6	118.367

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3LYP/CEP-121G

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	-0.705
2	C	0.113
3	N	-0.330
4	H	0.251
5	H	0.335
6	H	0.335

	x	y	z	Total
	0.007	-1.892	0.000	1.892
CHELPG
AIM
ESP

	x	y	z
x	2.075	-0.007	0.000
y	-0.007	6.879	0.000
z	0.000	0.000	2.337

<r²>	38.547
(<r²>)^1/2	6.209

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)