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	hartrees
Energy at 0K	-154.256806
Energy at 298.15K	-154.258997
HF Energy	-153.712256
Nuclear repulsion energy	89.850592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3313	57.26
2	A'	3359	3138	7.50
3	A'	3258	3045	6.31
4	A'	3248	3035	3.54
5	A'	2161	2019	3.21
6	A'	1701	1589	7.17
7	A'	1487	1389	1.25
8	A'	1353	1264	0.94
9	A'	1136	1062	3.71
10	A'	909	849	2.09
11	A'	614	574	45.53
12	A'	546	510	0.44
13	A'	222	208	1.37
14	A"	1025	957	22.32
15	A"	934	872	33.20
16	A"	694	648	0.02
17	A"	526	491	50.39
18	A"	295	276	0.72

Atom	x (Å)	y (Å)
C1	0.595	-0.558
C2	0.000	0.739
C3	-0.115	-1.697
C4	-0.472	1.866
H5	1.677	-0.600
H6	0.380	-2.656
H7	-1.195	-1.686
H8	-0.904	2.836

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4270	1.3421	2.6485	1.0829	2.1087	2.1157	3.7102
C2	1.4270		2.4387	1.2219	2.1458	3.4160	2.7040	2.2834
C3	1.3421	2.4387		3.5807	2.1014	1.0791	1.0795	4.6009
C4	2.6485	1.2219	3.5807		3.2709	4.6013	3.6253	1.0617
H5	1.0829	2.1458	2.1014	3.2709		2.4311	3.0705	4.2971
H6	2.1087	3.4160	1.0791	4.6013	2.4311		1.8488	5.6397
H7	2.1157	2.7040	1.0795	3.6253	3.0705	1.8488		4.5318
H8	3.7102	2.2834	4.6009	1.0617	4.2971	5.6397	4.5318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.108	C1	C3	H6	120.752
C1	C3	H7	121.400	C2	C1	C3	123.423
C2	C1	H5	116.841	C2	C4	H8	178.741
C3	C1	H5	119.736	H6	C3	H7	117.848

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

using model chemistry: MP2=FULL/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	-0.135
2	C	0.125
3	C	-0.227
4	C	-0.361
5	H	0.142
6	H	0.121
7	H	0.127
8	H	0.208

<r²>	84.301
(<r²>)^1/2	9.182

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

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