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	hartrees
Energy at 0K	-132.698466
Energy at 298.15K	-132.700644
HF Energy	-132.698466
Nuclear repulsion energy	59.738848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3585	3585	18.75
2	A'	3496	3496	97.73
3	A'	2262	2262	138.58
4	A'	1641	1641	29.63
5	A'	1104	1104	18.09
6	A'	592	592	163.78
7	A'	502	502	137.68
8	A'	445	445	10.28
9	A"	3672	3672	44.95
10	A"	1195	1195	0.18
11	A"	711	711	41.23
12	A"	378	378	10.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.026	1.359	0.000
C2	0.000	0.160	0.000
N3	0.097	-1.180	0.000
H4	-0.055	2.419	0.000
H5	-0.236	-1.634	0.835
H6	-0.236	-1.634	-0.835

	C1	C2	N3	H4	H5	H6
C1		1.1999	2.5425	1.0607	3.1151	3.1151
C2	1.1999		1.3434	2.2606	1.9929	1.9929
N3	2.5425	1.3434		3.6030	1.0075	1.0075
H4	1.0607	2.2606	3.6030		4.1430	4.1430
H5	3.1151	1.9929	1.0075	4.1430		1.6709
H6	3.1151	1.9929	1.0075	4.1430	1.6709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.072	C2	C1	H4	179.629
C2	N3	H5	115.186	C2	N3	H6	115.186
H5	N3	H6	112.032

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	0.058
2	C	0.222
3	N	-0.871
4	H	0.199
5	H	0.196
6	H	0.196

	x	y	z	Total
	-0.971	-1.517	0.000	1.801
CHELPG
AIM
ESP

	x	y	z
x	3.742	-0.062	0.000
y	-0.062	7.256	0.000
z	0.000	0.000	3.703

<r²>	44.196
(<r²>)^1/2	6.648

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)