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	hartrees
Energy at 0K	-155.930483
Energy at 298.15K	-155.936710
Nuclear repulsion energy	113.198165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3098	23.50
2	A₁	3059	2937	48.38
3	A₁	1648	1583	1.91
4	A₁	1489	1429	0.28
5	A₁	1223	1174	2.79
6	A₁	1144	1098	0.13
7	A₁	1012	972	0.12
8	A₁	910	874	1.84
9	A₂	3099	2975	0.00
10	A₂	1169	1122	0.00
11	A₂	1037	995	0.00
12	A₂	933	896	0.00
13	A₂	315	302	0.00
14	B₁	3112	2988	47.16
15	B₁	1100	1056	7.16
16	B₁	872	837	18.74
17	B₁	648	622	59.53
18	B₂	3195	3067	16.76
19	B₂	3053	2931	47.57
20	B₂	1464	1406	0.74
21	B₂	1329	1276	14.41
22	B₂	1237	1187	4.76
23	B₂	915	878	16.69
24	B₂	856	822	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	0.812
C2	0.000	-0.671	0.812
C3	0.000	0.783	-0.698
C4	0.000	-0.783	-0.698
H5	0.000	1.420	1.599
H6	0.000	-1.420	1.599
H7	0.890	1.243	-1.143
H8	-0.890	-1.243	-1.143
H9	-0.890	1.243	-1.143
H10	0.890	-1.243	-1.143

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3424	1.5141	2.0964	1.0868	2.2349	2.2232	2.8775	2.2232	2.8775
C2	1.3424		2.0964	1.5141	2.2349	1.0868	2.8775	2.2232	2.8775	2.2232
C3	1.5141	2.0964		1.5660	2.3840	3.1831	1.0965	2.2573	1.0965	2.2573
C4	2.0964	1.5141	1.5660		3.1831	2.3840	2.2573	1.0965	2.2573	1.0965
H5	1.0868	2.2349	2.3840	3.1831		2.8409	2.8888	3.9253	2.8888	3.9253
H6	2.2349	1.0868	3.1831	2.3840	2.8409		3.9253	2.8888	3.9253	2.8888
H7	2.2232	2.8775	1.0965	2.2573	2.8888	3.9253		3.0577	1.7801	2.4861
H8	2.8775	2.2232	2.2573	1.0965	3.9253	2.8888	3.0577		2.4861	1.7801
H9	2.2232	2.8775	1.0965	2.2573	2.8888	3.9253	1.7801	2.4861		3.0577
H10	2.8775	2.2232	2.2573	1.0965	3.9253	2.8888	2.4861	1.7801	3.0577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.235	C1	C2	H6	133.585
C1	C3	C4	85.765	C1	C3	H7	115.856
C1	C3	H9	115.856	C2	C1	C3	94.235
C2	C1	H5	133.585	C2	C4	C3	85.765
C2	C4	H8	115.856	C2	C4	H10	115.856
C3	C1	H5	132.180	C3	C4	H8	114.807
C3	C4	H10	114.807	C4	C2	H6	132.180
C4	C3	H7	114.807	C4	C3	H9	114.807
H7	C3	H9	108.534	H8	C4	H10	108.534

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: B3PW91/6-31+G**

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	-0.099
2	C	-0.099
3	C	-0.364
4	C	-0.364
5	H	0.140
6	H	0.140
7	H	0.161
8	H	0.161
9	H	0.161
10	H	0.161

<r²>	65.856
(<r²>)^1/2	8.115

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)