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	hartrees
Energy at 0K	-154.634572
Energy at 298.15K	-154.636835
Nuclear repulsion energy	89.132306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3432	3406	54.04
2	A'	3190	3166	17.57
3	A'	3101	3077	5.68
4	A'	3071	3047	13.26
5	A'	2143	2126	0.40
6	A'	1622	1610	8.14
7	A'	1448	1437	1.38
8	A'	1323	1313	0.25
9	A'	1114	1106	4.98
10	A'	880	874	2.20
11	A'	624	619	56.60
12	A'	548	544	0.90
13	A'	224	222	1.71
14	A"	991	983	17.61
15	A"	928	921	44.23
16	A"	706	700	2.77
17	A"	582	577	59.74
18	A"	330	327	4.37

Atom	x (Å)	y (Å)
C1	0.580	-0.557
C2	0.000	0.749
C3	-0.120	-1.721
C4	-0.458	1.887
H5	1.677	-0.597
H6	0.394	-2.684
H7	-1.212	-1.739
H8	-0.874	2.874

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4291	1.3575	2.6556	1.0976	2.1351	2.1464	3.7262
C2	1.4291		2.4724	1.2269	2.1502	3.4557	2.7670	2.2975
C3	1.3575	2.4724		3.6236	2.1189	1.0922	1.0926	4.6557
C4	2.6556	1.2269	3.6236		3.2753	4.6502	3.7034	1.0707
H5	1.0976	2.1502	2.1189	3.2753		2.4498	3.1063	4.3072
H6	2.1351	3.4557	1.0922	4.6502	2.4498		1.8641	5.7008
H7	2.1464	2.7670	1.0926	3.7034	3.1063	1.8641		4.6246
H8	3.7262	2.2975	4.6557	1.0707	4.3072	5.7008	4.6246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.957	C1	C3	H6	120.905
C1	C3	H7	121.964	C2	C1	C3	125.032
C2	C1	H5	116.024	C2	C4	H8	179.024
C3	C1	H5	118.944	H6	C3	H7	117.131

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

using model chemistry: BLYP/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	-0.080
2	C	0.133
3	C	-0.224
4	C	-0.403
5	H	0.135
6	H	0.116
7	H	0.125
8	H	0.197

	x	y	z	Total
	0.067	-0.282	0.000	0.290
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: BLYP/6-31G

States and conformations

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