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	hartrees
Energy at 0K	-154.525887
Energy at 298.15K	-154.528046
Nuclear repulsion energy	89.472365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3426	3379	65.98
2	A'	3203	3159	7.12
3	A'	3107	3064	2.62
4	A'	3083	3041	7.77
5	A'	2156	2127	0.08
6	A'	1632	1609	7.75
7	A'	1404	1385	1.89
8	A'	1281	1264	0.38
9	A'	1083	1068	4.66
10	A'	884	872	1.46
11	A'	588	580	46.91
12	A'	533	526	0.84
13	A'	217	214	1.39
14	A"	971	958	18.51
15	A"	893	881	34.38
16	A"	689	680	1.21
17	A"	542	534	49.83
18	A"	323	318	3.21

Atom	x (Å)	y (Å)
C1	0.580	-0.556
C2	0.000	0.742
C3	-0.121	-1.711
C4	-0.455	1.878
H5	1.677	-0.594
H6	0.392	-2.675
H7	-1.214	-1.717
H8	-0.876	2.864

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4215	1.3511	2.6441	1.0980	2.1277	2.1369	3.7169
C2	1.4215		2.4561	1.2231	2.1443	3.4398	2.7428	2.2958
C3	1.3511	2.4561		3.6039	2.1167	1.0925	1.0928	4.6371
C4	2.6441	1.2231	3.6039		3.2641	4.6308	3.6741	1.0729
H5	1.0980	2.1443	2.1167	3.2641		2.4456	3.1015	4.2987
H6	2.1277	3.4398	1.0925	4.6308	2.4456		1.8702	5.6828
H7	2.1369	2.7428	1.0928	3.6741	3.1015	1.8702		4.5941
H8	3.7169	2.2958	4.6371	1.0729	4.2987	5.6828	4.5941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.771	C1	C3	H6	120.714
C1	C3	H7	121.584	C2	C1	C3	124.688
C2	C1	H5	116.071	C2	C4	H8	178.733
C3	C1	H5	119.241	H6	C3	H7	117.701

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

using model chemistry: PBEPBE/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	-0.177
2	C	0.284
3	C	-0.232
4	C	-0.422
5	H	0.133
6	H	0.123
7	H	0.126
8	H	0.165

	x	y	z	Total
	0.056	-0.302	0.000	0.307
CHELPG
AIM
ESP

	x	y	z
x	4.694	-0.924	0.000
y	-0.924	10.876	0.000
z	0.000	0.000	2.263

<r²>	84.826
(<r²>)^1/2	9.210

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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