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	hartrees
Energy at 0K	-154.712796
Energy at 298.15K	-154.715180
Nuclear repulsion energy	89.155450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3361	68.67
2	A'	3284	3157	17.85
3	A'	3180	3057	7.70
4	A'	3166	3044	7.64
5	A'	2183	2099	0.27
6	A'	1662	1598	12.61
7	A'	1462	1406	5.19
8	A'	1323	1272	0.67
9	A'	1123	1080	10.33
10	A'	893	858	1.75
11	A'	697	670	71.80
12	A'	556	534	3.18
13	A'	220	212	3.53
14	A"	1031	991	0.02
15	A"	1015	976	106.92
16	A"	718	690	3.14
17	A"	681	655	78.26
18	A"	332	319	11.08

Atom	x (Å)	y (Å)
C1	0.579	-0.564
C2	0.000	0.750
C3	-0.127	-1.721
C4	-0.450	1.891
H5	1.669	-0.604
H6	0.378	-2.684
H7	-1.214	-1.727
H8	-0.849	2.880

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4356	1.3559	2.6613	1.0907	2.1297	2.1372	3.7278
C2	1.4356		2.4743	1.2262	2.1492	3.4545	2.7582	2.2928
C3	1.3559	2.4743		3.6262	2.1152	1.0872	1.0868	4.6571
C4	2.6613	1.2262	3.6262		3.2731	4.6488	3.6974	1.0666
H5	1.0907	2.1492	2.1152	3.2731		2.4479	3.0939	4.2985
H6	2.1297	3.4545	1.0872	4.6488	2.4479		1.8574	5.6972
H7	2.1372	2.7582	1.0868	3.6974	3.0939	1.8574		4.6210
H8	3.7278	2.2928	4.6571	1.0666	4.2985	5.6972	4.6210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.723	C1	C3	H6	120.929
C1	C3	H7	121.690	C2	C1	C3	124.822
C2	C1	H5	115.914	C2	C4	H8	179.528
C3	C1	H5	119.263	H6	C3	H7	117.381

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

using model chemistry: B3LYP/SDD

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	-0.157
2	C	0.146
3	C	-0.491
4	C	-0.432
5	H	0.218
6	H	0.213
7	H	0.227
8	H	0.276

	x	y	z	Total
	0.116	-0.472	0.000	0.486
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/SDD

States and conformations

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