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	hartrees
Energy at 0K	-131.998952
Energy at 298.15K	-132.000916
HF Energy	-131.998952
Nuclear repulsion energy	59.672201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3479	23.04
2	A'	3413	3413	114.29
3	A'	2224	2224	137.43
4	A'	1554	1554	34.72
5	A'	1117	1117	17.70
6	A'	497	497	29.59
7	A'	447	447	273.90
8	A'	387	387	25.95
9	A"	3567	3567	56.91
10	A"	1124	1124	0.27
11	A"	668	668	42.48
12	A"	362	362	11.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	1.361	0.000
C2	0.000	0.154	0.000
N3	0.078	-1.174	0.000
H4	-0.041	2.431	0.000
H5	-0.206	-1.654	0.850
H6	-0.206	-1.654	-0.850

	C1	C2	N3	H4	H5	H6
C1		1.2077	2.5369	1.0701	3.1384	3.1384
C2	1.2077		1.3298	2.2778	2.0080	2.0080
N3	2.5369	1.3298		3.6069	1.0168	1.0168
H4	1.0701	2.2778	3.6069		4.1757	4.1757
H5	3.1384	2.0080	1.0168	4.1757		1.7001
H6	3.1384	2.0080	1.0168	4.1757	1.7001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.377	C2	C1	H4	179.414
C2	N3	H5	117.050	C2	N3	H6	117.050
H5	N3	H6	113.449

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: LSDA/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	-0.268
2	C	-0.158
3	N	-0.254
4	H	0.311
5	H	0.184
6	H	0.184

	x	y	z	Total
	-0.853	-1.828	0.000	2.018
CHELPG
AIM
ESP

	x	y	z
x	3.128	-0.020	0.000
y	-0.020	7.411	0.000
z	0.000	0.000	3.246

<r²>	44.266
(<r²>)^1/2	6.653

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: LSDA/Def2TZVPP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)