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	hartrees
Energy at 0K	-132.571861
Energy at 298.15K	-132.573858
HF Energy	-132.571861
Nuclear repulsion energy	59.239432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3446	3408	5.21
2	A'	3412	3373	94.03
3	A'	2182	2158	129.74
4	A'	1585	1567	23.43
5	A'	1070	1058	15.22
6	A'	584	578	168.07
7	A'	468	463	97.32
8	A'	361	357	21.93
9	A"	3526	3486	34.58
10	A"	1158	1145	0.27
11	A"	651	644	40.15
12	A"	346	342	8.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	1.371	0.000
C2	0.000	0.158	0.000
N3	0.068	-1.191	0.000
H4	0.017	2.439	0.000
H5	-0.290	-1.639	0.841
H6	-0.290	-1.639	-0.841

	C1	C2	N3	H4	H5	H6
C1		1.2130	2.5633	1.0680	3.1408	3.1408
C2	1.2130		1.3515	2.2810	2.0058	2.0058
N3	2.5633	1.3515		3.6311	1.0179	1.0179
H4	1.0680	2.2810	3.6311		4.1758	4.1758
H5	3.1408	2.0058	1.0179	4.1758		1.6822
H6	3.1408	2.0058	1.0179	4.1758	1.6822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.426	C2	C1	H4	179.406
C2	N3	H5	114.952	C2	N3	H6	114.952
H5	N3	H6	111.441

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-1.318
2	C	0.889
3	N	-0.306
4	H	0.469
5	H	0.134
6	H	0.134

	x	y	z	Total
	-0.996	-1.549	0.000	1.842
CHELPG
AIM
ESP

	x	y	z
x	4.090	0.060	0.000
y	0.060	7.875	0.000
z	0.000	0.000	4.028

<r²>	44.905
(<r²>)^1/2	6.701

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)