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	hartrees
Energy at 0K	-132.532100
Energy at 298.15K	-132.534059
HF Energy	-132.394459
Nuclear repulsion energy	59.144512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3364	6.53
2	A'	3531	3351	78.72
3	A'	2245	2131	70.24
4	A'	1692	1606	29.00
5	A'	1083	1028	9.59
6	A'	703	668	255.43
7	A'	482	457	63.77
8	A'	301	286	30.83
9	A"	3636	3451	22.56
10	A"	1234	1171	0.04
11	A"	625	593	35.42
12	A"	333	316	2.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.374	0.000
C2	0.000	0.161	0.000
N3	0.086	-1.199	0.000
H4	-0.045	2.436	0.000
H5	-0.301	-1.629	0.833
H6	-0.301	-1.629	-0.833

	C1	C2	N3	H4	H5	H6
C1		1.2130	2.5737	1.0632	3.1311	3.1311
C2	1.2130		1.3623	2.2752	1.9966	1.9966
N3	2.5737	1.3623		3.6367	1.0138	1.0138
H4	1.0632	2.2752	3.6367		4.1566	4.1566
H5	3.1311	1.9966	1.0138	4.1566		1.6652
H6	3.1311	1.9966	1.0138	4.1566	1.6652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.021	C2	C1	H4	176.768
C2	N3	H5	113.531	C2	N3	H6	113.531
H5	N3	H6	110.426

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B2PLYP/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	-0.314
2	C	0.250
3	N	-0.839
4	H	0.201
5	H	0.351
6	H	0.351

	x	y	z	Total
	-1.391	-1.249	0.000	1.870
CHELPG
AIM
ESP

	x	y	z
x	1.693	0.109	0.000
y	0.109	6.164	0.000
z	0.000	0.000	2.162

<r²>	44.498
(<r²>)^1/2	6.671

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)