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	hartrees
Energy at 0K	-132.695506
Energy at 298.15K	-132.697653
HF Energy	-132.695506
Nuclear repulsion energy	59.503576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3407	12.12
2	A'	3521	3398	83.23
3	A'	2268	2189	81.31
4	A'	1639	1581	22.00
5	A'	1085	1047	11.63
6	A'	652	629	195.80
7	A'	494	477	83.49
8	A'	405	391	21.77
9	A"	3609	3482	24.94
10	A"	1199	1157	0.00
11	A"	694	669	32.98
12	A"	373	360	5.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.031	1.364	0.000
C2	0.000	0.161	0.000
N3	0.109	-1.187	0.000
H4	-0.071	2.423	0.000
H5	-0.254	-1.634	0.833
H6	-0.254	-1.634	-0.833

	C1	C2	N3	H4	H5	H6
C1		1.2031	2.5544	1.0600	3.1192	3.1192
C2	1.2031		1.3523	2.2630	1.9950	1.9950
N3	2.5544	1.3523		3.6143	1.0124	1.0124
H4	1.0600	2.2630	3.6143		4.1457	4.1457
H5	3.1192	1.9950	1.0124	4.1457		1.6651
H6	3.1192	1.9950	1.0124	4.1457	1.6651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.845	C2	C1	H4	179.337
C2	N3	H5	114.291	C2	N3	H6	114.291
H5	N3	H6	110.638

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.165
2	C	0.070
3	N	-0.611
4	H	0.176
5	H	0.265
6	H	0.265

	x	y	z	Total
	-1.079	-1.413	0.000	1.778
CHELPG
AIM
ESP

	x	y	z
x	2.190	-0.004	0.000
y	-0.004	6.398	0.000
z	0.000	0.000	2.570

<r²>	44.034
(<r²>)^1/2	6.636

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)