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	hartrees
Energy at 0K	-153.238496
Energy at 298.15K	-153.240720
HF Energy	-152.852599
Nuclear repulsion energy	89.294373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3445	3295	36.33
2	A'	3224	3083	12.06
3	A'	3150	3013	5.02
4	A'	3138	3002	4.30
5	A'	2191	2095	2.11
6	A'	1670	1597	6.69
7	A'	1505	1439	1.04
8	A'	1369	1310	0.55
9	A'	1152	1102	4.83
10	A'	862	825	2.51
11	A'	673	644	43.96
12	A'	568	543	4.50
13	A'	219	210	2.61
14	A"	1008	965	20.30
15	A"	950	908	47.43
16	A"	687	657	0.20
17	A"	598	572	51.63
18	A"	260	249	3.89

Atom	x (Å)	y (Å)
C1	0.604	-0.563
C2	0.000	0.755
C3	-0.107	-1.707
C4	-0.490	1.870
H5	1.695	-0.593
H6	0.386	-2.677
H7	-1.196	-1.708
H8	-0.928	2.843

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4498	1.3472	2.6669	1.0912	2.1257	2.1341	3.7345
C2	1.4498		2.4643	1.2171	2.1659	3.4540	2.7386	2.2847
C3	1.3472	2.4643		3.5966	2.1185	1.0885	1.0890	4.6232
C4	2.6669	1.2171	3.5966		3.2920	4.6302	3.6468	1.0677
H5	1.0912	2.1659	2.1185	3.2920		2.4611	3.0989	4.3228
H6	2.1257	3.4540	1.0885	4.6302	2.4611		1.8553	5.6744
H7	2.1341	2.7386	1.0890	3.6468	3.0989	1.8553		4.5593
H8	3.7345	2.2847	4.6232	1.0677	4.3228	5.6744	4.5593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.093	C1	C3	H6	121.185
C1	C3	H7	121.960	C2	C1	C3	123.490
C2	C1	H5	116.230	C2	C4	H8	179.509
C3	C1	H5	120.280	H6	C3	H7	116.856

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

using model chemistry: CCD/3-21G*

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	-0.191
2	C	-0.120
3	C	-0.382
4	C	-0.371
5	H	0.259
6	H	0.225
7	H	0.235
8	H	0.345

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: CCD/3-21G*

States and conformations

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