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	hartrees
Energy at 0K	-155.982324
Energy at 298.15K	-155.988563
Nuclear repulsion energy	113.033320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3090	26.29
2	A₁	3049	2929	48.35
3	A₁	1657	1592	1.00
4	A₁	1504	1445	0.03
5	A₁	1228	1179	0.83
6	A₁	1141	1096	0.01
7	A₁	1009	969	0.00
8	A₁	895	860	0.94
9	A₂	3083	2962	0.00
10	A₂	1176	1130	0.00
11	A₂	1045	1004	0.00
12	A₂	943	906	0.00
13	A₂	322	310	0.00
14	B₁	3097	2976	61.95
15	B₁	1105	1062	4.01
16	B₁	877	843	11.98
17	B₁	654	629	39.21
18	B₂	3185	3060	17.11
19	B₂	3043	2924	47.83
20	B₂	1483	1425	0.00
21	B₂	1335	1283	10.81
22	B₂	1242	1194	3.18
23	B₂	907	871	11.23
24	B₂	864	830	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.670	0.814
C2	0.000	-0.670	0.814
C3	0.000	0.786	-0.699
C4	0.000	-0.786	-0.699
H5	0.000	1.419	1.601
H6	0.000	-1.419	1.601
H7	0.889	1.246	-1.146
H8	-0.889	-1.246	-1.146
H9	-0.889	1.246	-1.146
H10	0.889	-1.246	-1.146

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3403	1.5183	2.1006	1.0862	2.2327	2.2283	2.8821	2.2283	2.8821
C2	1.3403		2.1006	1.5183	2.2327	1.0862	2.8821	2.2283	2.8821	2.2283
C3	1.5183	2.1006		1.5721	2.3859	3.1868	1.0963	2.2629	1.0963	2.2629
C4	2.1006	1.5183	1.5721		3.1868	2.3859	2.2629	1.0963	2.2629	1.0963
H5	1.0862	2.2327	2.3859	3.1868		2.8388	2.8922	3.9296	2.8922	3.9296
H6	2.2327	1.0862	3.1868	2.3859	2.8388		3.9296	2.8922	3.9296	2.8922
H7	2.2283	2.8821	1.0963	2.2629	2.8922	3.9296		3.0622	1.7784	2.4929
H8	2.8821	2.2283	2.2629	1.0963	3.9296	2.8922	3.0622		2.4929	1.7784
H9	2.2283	2.8821	1.0963	2.2629	2.8922	3.9296	1.7784	2.4929		3.0622
H10	2.8821	2.2283	2.2629	1.0963	3.9296	2.8922	2.4929	1.7784	3.0622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.378	C1	C2	H6	133.613
C1	C3	C4	85.622	C1	C3	H7	115.978
C1	C3	H9	115.978	C2	C1	C3	94.378
C2	C1	H5	133.613	C2	C4	C3	85.622
C2	C4	H8	115.978	C2	C4	H10	115.978
C3	C1	H5	132.009	C3	C4	H8	114.832
C3	C4	H10	114.832	C4	C2	H6	132.009
C4	C3	H7	114.832	C4	C3	H9	114.832
H7	C3	H9	108.405	H8	C4	H10	108.405

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: B3LYP/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	-0.064
2	C	-0.064
3	C	-0.218
4	C	-0.218
5	H	0.076
6	H	0.076
7	H	0.103
8	H	0.103
9	H	0.103
10	H	0.103

<r²>	65.779
(<r²>)^1/2	8.110

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)