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	hartrees
Energy at 0K	-131.960683
Energy at 298.15K	-131.962932
HF Energy	-131.960683
Nuclear repulsion energy	59.407428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3420	13.40
2	A'	3510	3400	89.21
3	A'	2264	2193	99.13
4	A'	1686	1634	46.13
5	A'	1129	1094	16.89
6	A'	677	656	103.65
7	A'	553	536	33.92
8	A'	300	290	393.74
9	A"	3629	3515	38.89
10	A"	1176	1140	7.60
11	A"	873	846	30.24
12	A"	475	460	20.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.373	0.000
C2	0.000	0.159	0.000
N3	-0.000	-1.176	0.000
H4	0.001	2.434	0.000
H5	0.001	-1.701	0.869
H6	0.001	-1.701	-0.869

	C1	C2	N3	H4	H5	H6
C1		1.2141	2.5492	1.0608	3.1946	3.1946
C2	1.2141		1.3351	2.2748	2.0530	2.0530
N3	2.5492	1.3351		3.6100	1.0149	1.0149
H4	1.0608	2.2748	3.6100		4.2253	4.2253
H5	3.1946	2.0530	1.0149	4.2253		1.7371
H6	3.1946	2.0530	1.0149	4.2253	1.7371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.982	C2	C1	H4	179.908
C2	N3	H5	121.155	C2	N3	H6	121.155
H5	N3	H6	117.689

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: TPSSh/3-21G

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	-0.040
2	C	0.130
3	N	-0.996
4	H	0.258
5	H	0.324
6	H	0.324

	x	y	z	Total
	0.006	-2.071	0.000	2.071
CHELPG
AIM
ESP

	x	y	z
x	1.020	-0.001	0.000
y	-0.001	6.091	0.000
z	0.000	0.000	1.743

<r²>	44.261
(<r²>)^1/2	6.653

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: TPSSh/3-21G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)