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	hartrees
Energy at 0K	-132.671461
Energy at 298.15K	-132.673599
HF Energy	-132.671461
Nuclear repulsion energy	59.761819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3432	22.66
2	A'	3512	3361	99.61
3	A'	2275	2177	130.26
4	A'	1647	1576	37.35
5	A'	1107	1059	19.65
6	A'	564	540	168.46
7	A'	496	475	186.02
8	A'	435	416	10.86
9	A"	3679	3521	42.26
10	A"	1194	1143	0.21
11	A"	707	677	43.51
12	A"	371	355	10.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.026	1.359	0.000
C2	0.000	0.159	0.000
N3	0.094	-1.179	0.000
H4	-0.058	2.419	0.000
H5	-0.222	-1.639	0.838
H6	-0.222	-1.639	-0.838

	C1	C2	N3	H4	H5	H6
C1		1.2004	2.5412	1.0596	3.1190	3.1190
C2	1.2004		1.3416	2.2600	1.9959	1.9959
N3	2.5412	1.3416		3.6008	1.0065	1.0065
H4	1.0596	2.2600	3.6008		4.1459	4.1459
H5	3.1190	1.9959	1.0065	4.1459		1.6755
H6	3.1190	1.9959	1.0065	4.1459	1.6755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.217	C2	C1	H4	179.495
C2	N3	H5	115.685	C2	N3	H6	115.685
H5	N3	H6	112.685

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B1B95/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	-0.472
2	C	0.149
3	N	-0.336
4	H	0.158
5	H	0.250
6	H	0.250

	x	y	z	Total
	-1.046	-1.565	0.000	1.882
CHELPG
AIM
ESP

	x	y	z
x	2.565	-0.057	0.000
y	-0.057	6.896	0.000
z	0.000	0.000	2.698

<r²>	44.094
(<r²>)^1/2	6.640

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)