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	hartrees
Energy at 0K	-24.478860
Energy at 298.15K	-24.480822
HF Energy	-24.124269
Nuclear repulsion energy	45.212059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	3327	34.50
2	A'	3212	3135	23.38
3	A'	3127	3052	12.71
4	A'	3096	3022	7.91
5	A'	2039	1990	2.11
6	A'	1609	1571	13.62
7	A'	1456	1421	1.26
8	A'	1332	1300	0.23
9	A'	1117	1090	5.58
10	A'	858	837	2.77
11	A'	705	688	69.86
12	A'	542	529	5.45
13	A'	224	219	3.41
14	A"	976	953	38.20
15	A"	838	818	46.44
16	A"	660	644	6.79
17	A"	462	451	79.18
18	A"	161	157	4.28

Atom	x (Å)	y (Å)
C1	0.605	-0.536
C2	0.000	0.796
C3	-0.120	-1.703
C4	-0.477	1.947
H5	1.700	-0.575
H6	0.387	-2.671
H7	-1.214	-1.700
H8	-0.902	2.931

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4625	1.3742	2.7085	1.0953	2.1460	2.1592	3.7797
C2	1.4625		2.5017	1.2463	2.1837	3.4879	2.7750	2.3175
C3	1.3742	2.5017		3.6674	2.1408	1.0924	1.0934	4.6991
C4	2.7085	1.2463	3.6674		3.3319	4.6978	3.7203	1.0712
H5	1.0953	2.1837	2.1408	3.3319		2.4725	3.1226	4.3656
H6	2.1460	3.4879	1.0924	4.6978	2.4725		1.8719	5.7475
H7	2.1592	2.7750	1.0934	3.7203	3.1226	1.8719		4.6409
H8	3.7797	2.3175	4.6991	1.0712	4.3656	5.7475	4.6409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.094	C1	C3	H6	120.492
C1	C3	H7	121.681	C2	C1	C3	123.715
C2	C1	H5	116.506	C2	C4	H8	179.197
C3	C1	H5	119.779	H6	C3	H7	117.827

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

using model chemistry: MP2/CEP-121G

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	0.181
2	C	0.610
3	C	-0.327
4	C	-1.207
5	H	0.166
6	H	0.131
7	H	0.152
8	H	0.294

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/CEP-121G

States and conformations

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