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	hartrees
Energy at 0K	-132.516369
Energy at 298.15K	-132.518199
HF Energy	-132.516369
Nuclear repulsion energy	58.955612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3403	7.37
2	A'	3439	3392	77.95
3	A'	2206	2175	80.41
4	A'	1592	1570	23.50
5	A'	1078	1063	10.39
6	A'	623	615	226.68
7	A'	468	461	60.07
8	A'	249	245	38.03
9	A"	3539	3491	19.58
10	A"	1164	1148	0.13
11	A"	608	600	33.55
12	A"	332	328	3.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	1.379	0.000
C2	0.000	0.157	0.000
N3	0.066	-1.199	0.000
H4	-0.007	2.449	0.000
H5	-0.319	-1.634	0.840
H6	-0.319	-1.634	-0.840

	C1	C2	N3	H4	H5	H6
C1		1.2217	2.5779	1.0709	3.1472	3.1472
C2	1.2217		1.3579	2.2916	2.0042	2.0042
N3	2.5779	1.3579		3.6486	1.0213	1.0213
H4	1.0709	2.2916	3.6486		4.1802	4.1802
H5	3.1472	2.0042	1.0213	4.1802		1.6797
H6	3.1472	2.0042	1.0213	4.1802	1.6797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.782	C2	C1	H4	176.562
C2	N3	H5	114.033	C2	N3	H6	114.033
H5	N3	H6	110.637

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBEultrafine/6-31G**

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	-0.254
2	C	0.274
3	N	-0.724
4	H	0.142
5	H	0.281
6	H	0.281

	x	y	z	Total
	-1.301	-1.486	0.000	1.975
CHELPG
AIM
ESP

	x	y	z
x	1.771	0.194	0.000
y	0.194	6.599	0.000
z	0.000	0.000	2.259

<r²>	44.617
(<r²>)^1/2	6.680

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)