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	hartrees
Energy at 0K	-132.737567
Energy at 298.15K	-132.739642
HF Energy	-132.737567
Nuclear repulsion energy	59.470653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3393	10.22
2	A'	3487	3360	95.81
3	A'	2238	2157	121.07
4	A'	1651	1591	31.81
5	A'	1084	1044	15.67
6	A'	603	581	209.26
7	A'	491	473	122.59
8	A'	381	368	23.12
9	A"	3607	3476	30.46
10	A"	1200	1156	0.01
11	A"	685	661	44.45
12	A"	353	340	9.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	1.366	0.000
C2	0.000	0.160	0.000
N3	0.075	-1.188	0.000
H4	-0.003	2.428	0.000
H5	-0.274	-1.635	0.839
H6	-0.274	-1.635	-0.839

	C1	C2	N3	H4	H5	H6
C1		1.2058	2.5547	1.0619	3.1280	3.1280
C2	1.2058		1.3501	2.2676	1.9999	1.9999
N3	2.5547	1.3501		3.6165	1.0122	1.0122
H4	1.0619	2.2676	3.6165		4.1569	4.1569
H5	3.1280	1.9999	1.0122	4.1569		1.6775
H6	3.1280	1.9999	1.0122	4.1569	1.6775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.609	C2	C1	H4	179.359
C2	N3	H5	114.939	C2	N3	H6	114.939
H5	N3	H6	111.926

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: TPSSh/TZVP

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	-0.531
2	C	0.237
3	N	-0.320
4	H	0.126
5	H	0.244
6	H	0.244

	x	y	z	Total
	-1.125	-1.521	0.000	1.892
CHELPG
AIM
ESP

	x	y	z
x	2.605	0.046	0.000
y	0.046	7.041	0.000
z	0.000	0.000	2.749

<r²>	44.427
(<r²>)^1/2	6.665

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)