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	hartrees
Energy at 0K	-155.950311
Energy at 298.15K	-155.956572
Nuclear repulsion energy	113.509572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3093	22.07
2	A₁	3072	2933	43.08
3	A₁	1665	1589	0.76
4	A₁	1489	1422	0.04
5	A₁	1230	1174	1.55
6	A₁	1151	1099	0.03
7	A₁	1021	974	0.01
8	A₁	921	879	1.00
9	A₂	3112	2971	0.00
10	A₂	1178	1125	0.00
11	A₂	1041	993	0.00
12	A₂	956	912	0.00
13	A₂	319	304	0.00
14	B₁	3127	2985	45.14
15	B₁	1108	1058	4.94
16	B₁	881	841	14.03
17	B₁	658	628	36.71
18	B₂	3205	3060	14.50
19	B₂	3066	2927	42.48
20	B₂	1466	1400	0.18
21	B₂	1336	1276	11.99
22	B₂	1238	1182	2.43
23	B₂	922	880	13.75
24	B₂	863	824	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.668	0.811
C2	0.000	-0.668	0.811
C3	0.000	0.781	-0.696
C4	0.000	-0.781	-0.696
H5	0.000	1.417	1.593
H6	0.000	-1.417	1.593
H7	0.888	1.240	-1.141
H8	-0.888	-1.240	-1.141
H9	-0.888	1.240	-1.141
H10	0.888	-1.240	-1.141

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3356	1.5111	2.0905	1.0837	2.2272	2.2193	2.8702	2.2193	2.8702
C2	1.3356		2.0905	1.5111	2.2272	1.0837	2.8702	2.2193	2.8702	2.2193
C3	1.5111	2.0905		1.5622	2.3763	3.1741	1.0940	2.2520	1.0940	2.2520
C4	2.0905	1.5111	1.5622		3.1741	2.3763	2.2520	1.0940	2.2520	1.0940
H5	1.0837	2.2272	2.3763	3.1741		2.8347	2.8805	3.9151	2.8805	3.9151
H6	2.2272	1.0837	3.1741	2.3763	2.8347		3.9151	2.8805	3.9151	2.8805
H7	2.2193	2.8702	1.0940	2.2520	2.8805	3.9151		3.0502	1.7756	2.4802
H8	2.8702	2.2193	2.2520	1.0940	3.9151	2.8805	3.0502		2.4802	1.7756
H9	2.2193	2.8702	1.0940	2.2520	2.8805	3.9151	1.7756	2.4802		3.0502
H10	2.8702	2.2193	2.2520	1.0940	3.9151	2.8805	2.4802	1.7756	3.0502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.301	C1	C2	H6	133.762
C1	C3	C4	85.699	C1	C3	H7	115.916
C1	C3	H9	115.916	C2	C1	C3	94.301
C2	C1	H5	133.762	C2	C4	C3	85.699
C2	C4	H8	115.916	C2	C4	H10	115.916
C3	C1	H5	131.937	C3	C4	H8	114.806
C3	C4	H10	114.806	C4	C2	H6	131.937
C4	C3	H7	114.806	C4	C3	H9	114.806
H7	C3	H9	108.487	H8	C4	H10	108.487

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.096
2	C	-0.096
3	C	-0.293
4	C	-0.293
5	H	0.122
6	H	0.122
7	H	0.134
8	H	0.134
9	H	0.134
10	H	0.134

<r²>	65.168
(<r²>)^1/2	8.073

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)