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	hartrees
Energy at 0K	-132.633279
Energy at 298.15K	-132.635477
HF Energy	-132.633279
Nuclear repulsion energy	59.673722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3431	13.13
2	A'	3541	3391	88.14
3	A'	2290	2194	89.09
4	A'	1638	1569	25.09
5	A'	1103	1056	13.35
6	A'	645	618	191.59
7	A'	505	484	100.17
8	A'	435	417	13.59
9	A"	3673	3517	32.63
10	A"	1197	1146	0.00
11	A"	707	677	33.38
12	A"	384	367	6.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.042	1.360	0.000
C2	0.000	0.159	0.000
N3	0.117	-1.182	0.000
H4	-0.090	2.418	0.000
H5	-0.240	-1.629	0.831
H6	-0.240	-1.629	-0.831

	C1	C2	N3	H4	H5	H6
C1		1.2011	2.5473	1.0596	3.1081	3.1081
C2	1.2011		1.3471	2.2606	1.9863	1.9863
N3	2.5473	1.3471		3.6067	1.0085	1.0085
H4	1.0596	2.2606	3.6067		4.1341	4.1341
H5	3.1081	1.9863	1.0085	4.1341		1.6621
H6	3.1081	1.9863	1.0085	4.1341	1.6621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.012	C2	C1	H4	179.450
C2	N3	H5	114.191	C2	N3	H6	114.191
H5	N3	H6	110.974

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B1B95/6-31G(2df,p)

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	-0.206
2	C	0.112
3	N	-0.652
4	H	0.188
5	H	0.279
6	H	0.279

	x	y	z	Total
	-1.070	-1.428	0.000	1.784
CHELPG
AIM
ESP

	x	y	z
x	2.198	-0.047	0.000
y	-0.047	6.351	0.000
z	0.000	0.000	2.556

<r²>	43.767
(<r²>)^1/2	6.616

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)