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	hartrees
Energy at 0K	-154.753717
Energy at 298.15K	-154.755952
Nuclear repulsion energy	89.696732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3380	78.89
2	A'	3255	3159	5.42
3	A'	3159	3065	4.10
4	A'	3151	3058	3.74
5	A'	2201	2136	1.07
6	A'	1664	1615	12.07
7	A'	1433	1390	3.04
8	A'	1311	1272	0.43
9	A'	1103	1070	3.95
10	A'	892	866	2.49
11	A'	636	617	48.98
12	A'	583	565	50.58
13	A'	541	525	2.95
14	A'	215	208	2.76
15	A"	1001	971	14.17
16	A"	962	933	44.73
17	A"	703	683	0.85
18	A"	287	278	7.39

Atom	x (Å)	y (Å)
C1	0.580	-0.559
C2	0.000	0.745
C3	-0.123	-1.705
C4	-0.454	1.872
H5	1.673	-0.597
H6	0.386	-2.668
H7	-1.212	-1.707
H8	-0.867	2.859

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4272	1.3441	2.6426	1.0935	2.1179	2.1288	3.7119
C2	1.4272		2.4526	1.2158	2.1448	3.4347	2.7353	2.2851
C3	1.3441	2.4526		3.5926	2.1099	1.0894	1.0898	4.6241
C4	2.6426	1.2158	3.5926		3.2596	4.6177	3.6590	1.0694
H5	1.0935	2.1448	2.1099	3.2596		2.4383	3.0917	4.2891
H6	2.1179	3.4347	1.0894	4.6177	2.4383		1.8651	5.6674
H7	2.1288	2.7353	1.0898	3.6590	3.0917	1.8651		4.5794
H8	3.7119	2.2851	4.6241	1.0694	4.2891	5.6674	4.5794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.956	C1	C3	H6	120.630
C1	C3	H7	121.659	C2	C1	C3	124.477
C2	C1	H5	115.981	C2	C4	H8	179.265
C3	C1	H5	119.541	H6	C3	H7	117.712

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	1.320
2	C	-0.542
3	C	0.791
4	C	0.968
5	H	-0.710
6	H	-0.525
7	H	-0.551
8	H	-0.752

	x	y	z	Total
	0.067	-0.409	0.000	0.415
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/aug-cc-pVDZ

States and conformations

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