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	hartrees
Energy at 0K	-155.924652
Energy at 298.15K	-155.930820
HF Energy	-155.924652
Nuclear repulsion energy	112.979969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3089	30.00
2	A₁	2985	2939	59.94
3	A₁	1588	1564	1.79
4	A₁	1452	1430	0.43
5	A₁	1180	1162	2.13
6	A₁	1110	1093	0.03
7	A₁	979	964	0.01
8	A₁	864	850	0.77
9	A₂	3017	2971	0.00
10	A₂	1143	1125	0.00
11	A₂	1014	998	0.00
12	A₂	906	892	0.00
13	A₂	314	309	0.00
14	B₁	3031	2985	56.70
15	B₁	1074	1058	6.37
16	B₁	849	836	17.14
17	B₁	627	617	46.79
18	B₂	3106	3058	23.30
19	B₂	2980	2934	52.78
20	B₂	1434	1413	0.71
21	B₂	1286	1266	12.29
22	B₂	1207	1189	3.29
23	B₂	876	862	12.95
24	B₂	857	844	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	0.814
C2	0.000	-0.671	0.814
C3	0.000	0.787	-0.700
C4	0.000	-0.787	-0.700
H5	0.000	1.420	1.602
H6	0.000	-1.420	1.602
H7	0.890	1.246	-1.145
H8	-0.890	-1.246	-1.145
H9	-0.890	1.246	-1.145
H10	0.890	-1.246	-1.145

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3429	1.5184	2.1020	1.0868	2.2349	2.2272	2.8819	2.2272	2.8819
C2	1.3429		2.1020	1.5184	2.2349	1.0868	2.8819	2.2272	2.8819	2.2272
C3	1.5184	2.1020		1.5734	2.3874	3.1887	1.0961	2.2629	1.0961	2.2629
C4	2.1020	1.5184	1.5734		3.1887	2.3874	2.2629	1.0961	2.2629	1.0961
H5	1.0868	2.2349	2.3874	3.1887		2.8400	2.8930	3.9299	2.8930	3.9299
H6	2.2349	1.0868	3.1887	2.3874	2.8400		3.9299	2.8930	3.9299	2.8930
H7	2.2272	2.8819	1.0961	2.2629	2.8930	3.9299		3.0620	1.7806	2.4911
H8	2.8819	2.2272	2.2629	1.0961	3.9299	2.8930	3.0620		2.4911	1.7806
H9	2.2272	2.8819	1.0961	2.2629	2.8930	3.9299	1.7806	2.4911		3.0620
H10	2.8819	2.2272	2.2629	1.0961	3.9299	2.8930	2.4911	1.7806	3.0620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.353	C1	C2	H6	133.533
C1	C3	C4	85.647	C1	C3	H7	115.896
C1	C3	H9	115.896	C2	C1	C3	94.353
C2	C1	H5	133.533	C2	C4	C3	85.647
C2	C4	H8	115.896	C2	C4	H10	115.896
C3	C1	H5	132.114	C3	C4	H8	114.749
C3	C4	H10	114.749	C4	C2	H6	132.114
C4	C3	H7	114.749	C4	C3	H9	114.749
H7	C3	H9	108.639	H8	C4	H10	108.639

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.414
2	C	-0.414
3	C	-0.213
4	C	-0.213
5	H	0.301
6	H	0.301
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.164

<r²>	66.189
(<r²>)^1/2	8.136

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)