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	hartrees
Energy at 0K	-132.648998
Energy at 298.15K	-132.650944
HF Energy	-132.648998
Nuclear repulsion energy	59.256401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3484	26.27
2	A'	3524	3390	80.57
3	A'	2266	2179	101.20
4	A'	1694	1629	49.48
5	A'	1121	1078	18.29
6	A'	507	487	3.59
7	A'	413	397	277.95
8	A'	363	349	292.67
9	A"	3736	3594	35.53
10	A"	1178	1133	8.41
11	A"	727	699	40.91
12	A"	365	351	11.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	1.379	0.000
C2	0.000	0.162	0.000
N3	-0.002	-1.183	0.000
H4	0.002	2.441	0.000
H5	-0.002	-1.703	0.862
H6	-0.002	-1.703	-0.862

	C1	C2	N3	H4	H5	H6
C1		1.2162	2.5616	1.0624	3.2000	3.2000
C2	1.2162		1.3455	2.2785	2.0550	2.0550
N3	2.5616	1.3455		3.6240	1.0064	1.0064
H4	1.0624	2.2785	3.6240		4.2328	4.2328
H5	3.2000	2.0550	1.0064	4.2328		1.7230
H6	3.2000	2.0550	1.0064	4.2328	1.7230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.952	C2	C1	H4	179.816
C2	N3	H5	121.124	C2	N3	H6	121.124
H5	N3	H6	117.751

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	-0.213
2	C	0.134
3	N	-0.803
4	H	0.212
5	H	0.335
6	H	0.335

	x	y	z	Total
	-0.006	-1.834	0.000	1.834
CHELPG
AIM
ESP

	x	y	z
x	1.292	0.010	0.000
y	0.010	6.281	0.000
z	0.000	0.000	1.924

<r²>	44.514
(<r²>)^1/2	6.672

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)