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	hartrees
Energy at 0K	-155.975138
Energy at 298.15K	-155.981400
Nuclear repulsion energy	113.536925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3086	22.26
2	A₁	3064	2932	46.08
3	A₁	1657	1585	0.78
4	A₁	1490	1425	0.57
5	A₁	1226	1173	3.04
6	A₁	1148	1098	0.14
7	A₁	1014	970	0.06
8	A₁	916	877	1.79
9	A₂	3101	2967	0.00
10	A₂	1176	1125	0.00
11	A₂	1041	996	0.00
12	A₂	951	910	0.00
13	A₂	318	304	0.00
14	B₁	3115	2980	54.77
15	B₁	1106	1058	5.67
16	B₁	875	837	18.13
17	B₁	654	625	51.15
18	B₂	3193	3055	16.30
19	B₂	3058	2926	44.82
20	B₂	1466	1402	1.05
21	B₂	1332	1274	14.48
22	B₂	1238	1185	4.08
23	B₂	917	878	16.86
24	B₂	866	828	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.668	0.810
C2	0.000	-0.668	0.810
C3	0.000	0.781	-0.696
C4	0.000	-0.781	-0.696
H5	0.000	1.414	1.596
H6	0.000	-1.414	1.596
H7	0.888	1.240	-1.140
H8	-0.888	-1.240	-1.140
H9	-0.888	1.240	-1.140
H10	0.888	-1.240	-1.140

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3354	1.5110	2.0901	1.0837	2.2250	2.2176	2.8687	2.2176	2.8687
C2	1.3354		2.0901	1.5110	2.2250	1.0837	2.8687	2.2176	2.8687	2.2176
C3	1.5110	2.0901		1.5617	2.3784	3.1738	1.0934	2.2513	1.0934	2.2513
C4	2.0901	1.5110	1.5617		3.1738	2.3784	2.2513	1.0934	2.2513	1.0934
H5	1.0837	2.2250	2.3784	3.1738		2.8278	2.8815	3.9135	2.8815	3.9135
H6	2.2250	1.0837	3.1738	2.3784	2.8278		3.9135	2.8815	3.9135	2.8815
H7	2.2176	2.8687	1.0934	2.2513	2.8815	3.9135		3.0500	1.7758	2.4798
H8	2.8687	2.2176	2.2513	1.0934	3.9135	2.8815	3.0500		2.4798	1.7758
H9	2.2176	2.8687	1.0934	2.2513	2.8815	3.9135	1.7758	2.4798		3.0500
H10	2.8687	2.2176	2.2513	1.0934	3.9135	2.8815	2.4798	1.7758	3.0500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.296	C1	C2	H6	133.515
C1	C3	C4	85.704	C1	C3	H7	115.824
C1	C3	H9	115.824	C2	C1	C3	94.296
C2	C1	H5	133.515	C2	C4	C3	85.704
C2	C4	H8	115.824	C2	C4	H10	115.824
C3	C1	H5	132.189	C3	C4	H8	114.823
C3	C4	H10	114.823	C4	C2	H6	132.189
C4	C3	H7	114.823	C4	C3	H9	114.823
H7	C3	H9	108.601	H8	C4	H10	108.601

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: mPW1PW91/6-311G**

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	-0.125
2	C	-0.125
3	C	-0.234
4	C	-0.234
5	H	0.092
6	H	0.092
7	H	0.133
8	H	0.133
9	H	0.133
10	H	0.133

<r²>	65.439
(<r²>)^1/2	8.089

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)