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	hartrees
Energy at 0K	-154.547335
Energy at 298.15K	-154.549662
Nuclear repulsion energy	90.099270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3343	62.03
2	A'	3295	3133	7.18
3	A'	3204	3047	3.73
4	A'	3189	3032	6.78
5	A'	2244	2134	0.07
6	A'	1709	1626	6.31
7	A'	1461	1389	2.52
8	A'	1335	1269	0.72
9	A'	1123	1068	5.52
10	A'	908	864	1.68
11	A'	647	615	49.14
12	A'	560	533	1.88
13	A'	228	217	1.91
14	A"	1018	968	19.15
15	A"	953	906	41.88
16	A"	717	682	1.93
17	A"	610	580	52.58
18	A"	338	321	5.02

Atom	x (Å)	y (Å)
C1	0.584	-0.554
C2	0.000	0.742
C3	-0.115	-1.695
C4	-0.462	1.860
H5	1.673	-0.590
H6	0.389	-2.657
H7	-1.201	-1.698
H8	-0.901	2.832

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4213	1.3382	2.6309	1.0894	2.1114	2.1197	3.6978
C2	1.4213		2.4396	1.2099	2.1379	3.4204	2.7190	2.2766
C3	1.3382	2.4396		3.5719	2.1021	1.0854	1.0857	4.5952
C4	2.6309	1.2099	3.5719		3.2494	4.5959	3.6335	1.0669
H5	1.0894	2.1379	2.1021	3.2494		2.4332	3.0799	4.2820
H6	2.1114	3.4204	1.0854	4.5959	2.4332		1.8563	5.6383
H7	2.1197	2.7190	1.0857	3.6335	3.0799	1.8563		4.5399
H8	3.6978	2.2766	4.5952	1.0669	4.2820	5.6383	4.5399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.200	C1	C3	H6	120.844
C1	C3	H7	121.634	C2	C1	C3	124.247
C2	C1	H5	116.128	C2	C4	H8	178.152
C3	C1	H5	119.625	H6	C3	H7	117.523

All results from a given calculation for C₂H₃CCH (1-Buten-3-yne)

using model chemistry: HSEh1PBE/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	-0.215
2	C	0.263
3	C	-0.353
4	C	-0.491
5	H	0.195
6	H	0.179
7	H	0.187
8	H	0.234

	x	y	z	Total
	0.046	-0.352	0.000	0.355
CHELPG
AIM
ESP

	x	y	z
x	4.542	-0.807	0.000
y	-0.807	10.352	0.000
z	0.000	0.000	2.192

<r²>	83.753
(<r²>)^1/2	9.152

All results from a given calculation for C2H3CCH (1-Buten-3-yne)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₂H₃CCH (1-Buten-3-yne)