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	hartrees
Energy at 0K	-132.571776
Energy at 298.15K	-132.573907
HF Energy	-132.571776
Nuclear repulsion energy	59.672184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3439	23.42
2	A'	3504	3362	103.68
3	A'	2271	2180	129.04
4	A'	1645	1579	38.03
5	A'	1109	1065	18.92
6	A'	563	541	168.22
7	A'	494	474	188.51
8	A'	431	414	11.99
9	A"	3675	3527	44.01
10	A"	1195	1147	0.20
11	A"	705	677	44.49
12	A"	370	355	10.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.361	0.000
C2	0.000	0.159	0.000
N3	0.093	-1.180	0.000
H4	-0.056	2.423	0.000
H5	-0.224	-1.641	0.840
H6	-0.224	-1.641	-0.840

	C1	C2	N3	H4	H5	H6
C1		1.2028	2.5445	1.0624	3.1235	3.1235
C2	1.2028		1.3424	2.2652	1.9982	1.9982
N3	2.5445	1.3424		3.6068	1.0086	1.0086
H4	1.0624	2.2652	3.6068		4.1531	4.1531
H5	3.1235	1.9982	1.0086	4.1531		1.6797
H6	3.1235	1.9982	1.0086	4.1531	1.6797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.204	C2	C1	H4	179.496
C2	N3	H5	115.680	C2	N3	H6	115.680
H5	N3	H6	112.750

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBE1PBE/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	-0.542
2	C	0.205
3	N	-0.312
4	H	0.148
5	H	0.251
6	H	0.251

	x	y	z	Total
	-1.049	-1.590	0.000	1.905
CHELPG
AIM
ESP

<r²>	44.212
(<r²>)^1/2	6.649

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)