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	hartrees
Energy at 0K	-132.566522
Energy at 298.15K	-132.568429
HF Energy	-132.566522
Nuclear repulsion energy	59.223247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3459	3420	9.27
2	A'	3423	3384	97.90
3	A'	2192	2167	119.88
4	A'	1593	1575	32.37
5	A'	1077	1065	15.51
6	A'	546	540	194.04
7	A'	466	460	113.71
8	A'	320	316	40.46
9	A"	3544	3503	32.45
10	A"	1156	1143	0.24
11	A"	641	633	44.99
12	A"	339	335	8.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	1.373	0.000
C2	0.000	0.158	0.000
N3	0.062	-1.190	0.000
H4	0.014	2.441	0.000
H5	-0.274	-1.647	0.845
H6	-0.274	-1.647	-0.845

	C1	C2	N3	H4	H5	H6
C1		1.2148	2.5631	1.0685	3.1488	3.1488
C2	1.2148		1.3494	2.2833	2.0115	2.0115
N3	2.5631	1.3494		3.6316	1.0179	1.0179
H4	1.0685	2.2833	3.6316		4.1843	4.1843
H5	3.1488	2.0115	1.0179	4.1843		1.6907
H6	3.1488	2.0115	1.0179	4.1843	1.6907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.586	C2	C1	H4	179.106
C2	N3	H5	115.653	C2	N3	H6	115.653
H5	N3	H6	112.302

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBEultrafine/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	-0.509
2	C	0.187
3	N	-0.303
4	H	0.135
5	H	0.245
6	H	0.245

	x	y	z	Total
	-1.080	-1.648	0.000	1.971
CHELPG
AIM
ESP

	x	y	z
x	2.674	0.087	0.000
y	0.087	7.281	0.000
z	0.000	0.000	2.808

<r²>	44.799
(<r²>)^1/2	6.693

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)