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	hartrees
Energy at 0K	-132.630852
Energy at 298.15K	-132.633000
HF Energy	-132.460543
Nuclear repulsion energy	59.483767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3560	18.47
2	A'	3501	3501	89.25
3	A'	2220	2220	110.00
4	A'	1650	1650	26.57
5	A'	1078	1078	14.56
6	A'	644	644	199.08
7	A'	502	502	110.87
8	A'	420	420	7.96
9	A"	3649	3649	38.52
10	A"	1210	1210	0.11
11	A"	688	688	42.90
12	A"	361	361	8.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	1.366	0.000
C2	0.000	0.160	0.000
N3	0.097	-1.189	0.000
H4	-0.044	2.425	0.000
H5	-0.261	-1.631	0.833
H6	-0.261	-1.631	-0.833

	C1	C2	N3	H4	H5	H6
C1		1.2059	2.5578	1.0591	3.1200	3.1200
C2	1.2059		1.3529	2.2649	1.9925	1.9925
N3	2.5578	1.3529		3.6167	1.0080	1.0080
H4	1.0591	2.2649	3.6167		4.1461	4.1461
H5	3.1200	1.9925	1.0080	4.1461		1.6653
H6	3.1200	1.9925	1.0080	4.1461	1.6653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.787	C2	C1	H4	179.515
C2	N3	H5	114.327	C2	N3	H6	114.327
H5	N3	H6	111.385

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.233
2	C	-0.039
3	N	-0.330
4	H	0.240
5	H	0.181
6	H	0.181

	x	y	z	Total
	-1.061	-1.431	0.000	1.782
CHELPG
AIM
ESP

	x	y	z
x	3.053	-0.018	0.000
y	-0.018	6.979	0.000
z	0.000	0.000	3.182

<r²>	44.547
(<r²>)^1/2	6.674

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)