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	hartrees
Energy at 0K	-156.032914
Energy at 298.15K	-156.039164
HF Energy	-156.032914
Nuclear repulsion energy	113.354378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3090	21.28
2	A₁	3036	2937	50.66
3	A₁	1631	1578	1.67
4	A₁	1487	1439	0.59
5	A₁	1214	1174	2.20
6	A₁	1132	1095	0.07
7	A₁	997	965	0.00
8	A₁	882	854	0.87
9	A₂	3065	2965	0.00
10	A₂	1172	1134	0.00
11	A₂	1043	1009	0.00
12	A₂	944	914	0.00
13	A₂	326	315	0.00
14	B₁	3079	2979	48.75
15	B₁	1100	1064	7.07
16	B₁	868	840	18.19
17	B₁	651	629	47.00
18	B₂	3163	3060	16.08
19	B₂	3031	2932	45.75
20	B₂	1469	1421	0.94
21	B₂	1321	1278	12.72
22	B₂	1242	1202	3.46
23	B₂	896	866	14.02
24	B₂	865	837	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.667	0.813
C2	0.000	-0.667	0.813
C3	0.000	0.785	-0.699
C4	0.000	-0.785	-0.699
H5	0.000	1.412	1.598
H6	0.000	-1.412	1.598
H7	0.886	1.244	-1.140
H8	-0.886	-1.244	-1.140
H9	-0.886	1.244	-1.140
H10	0.886	-1.244	-1.140

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3347	1.5164	2.0964	1.0820	2.2227	2.2210	2.8727	2.2210	2.8727
C2	1.3347		2.0964	1.5164	2.2227	1.0820	2.8727	2.2210	2.8727	2.2210
C3	1.5164	2.0964		1.5702	2.3807	3.1785	1.0912	2.2574	1.0912	2.2574
C4	2.0964	1.5164	1.5702		3.1785	2.3807	2.2574	1.0912	2.2574	1.0912
H5	1.0820	2.2227	2.3807	3.1785		2.8244	2.8829	3.9161	2.8829	3.9161
H6	2.2227	1.0820	3.1785	2.3807	2.8244		3.9161	2.8829	3.9161	2.8829
H7	2.2210	2.8727	1.0912	2.2574	2.8829	3.9161		3.0542	1.7727	2.4871
H8	2.8727	2.2210	2.2574	1.0912	3.9161	2.8829	3.0542		2.4871	1.7727
H9	2.2210	2.8727	1.0912	2.2574	2.8829	3.9161	1.7727	2.4871		3.0542
H10	2.8727	2.2210	2.2574	1.0912	3.9161	2.8829	2.4871	1.7727	3.0542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.454	C1	C2	H6	133.504
C1	C3	C4	85.546	C1	C3	H7	115.847
C1	C3	H9	115.847	C2	C1	C3	94.454
C2	C1	H5	133.504	C2	C4	C3	85.546
C2	C4	H8	115.847	C2	C4	H10	115.847
C3	C1	H5	132.043	C3	C4	H8	114.844
C3	C4	H10	114.844	C4	C2	H6	132.043
C4	C3	H7	114.844	C4	C3	H9	114.844
H7	C3	H9	108.639	H8	C4	H10	108.639

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: B3LYPultrafine/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	-0.517
2	C	-0.517
3	C	-0.341
4	C	-0.341
5	H	0.410
6	H	0.410
7	H	0.224
8	H	0.224
9	H	0.224
10	H	0.224

<r²>	65.921
(<r²>)^1/2	8.119

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)