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	hartrees
Energy at 0K	-155.943980
Energy at 298.15K	-155.950240
Nuclear repulsion energy	113.467143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3092	22.97
2	A₁	3081	2932	43.41
3	A₁	1677	1596	0.71
4	A₁	1506	1433	0.04
5	A₁	1239	1179	1.69
6	A₁	1158	1102	0.02
7	A₁	1024	975	0.03
8	A₁	924	879	1.38
9	A₂	3122	2971	0.00
10	A₂	1184	1126	0.00
11	A₂	1048	997	0.00
12	A₂	951	905	0.00
13	A₂	319	304	0.00
14	B₁	3136	2984	51.48
15	B₁	1113	1059	4.20
16	B₁	883	841	13.98
17	B₁	657	625	45.47
18	B₂	3217	3061	14.94
19	B₂	3075	2926	43.86
20	B₂	1481	1410	0.13
21	B₂	1348	1282	12.50
22	B₂	1247	1187	4.06
23	B₂	927	882	14.08
24	B₂	863	821	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.669	0.811
C2	0.000	-0.669	0.811
C3	0.000	0.781	-0.696
C4	0.000	-0.781	-0.696
H5	0.000	1.418	1.596
H6	0.000	-1.418	1.596
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		1.3378	1.5108	2.0909	1.0848	2.2294	2.2194	2.8712	2.2194	2.8712
C2	1.3378		2.0909	1.5108	2.2294	1.0848	2.8712	2.2194	2.8712	2.2194
C3	1.5108	2.0909		1.5619	2.3784	3.1758	1.0946	2.2521	1.0946	2.2521
C4	2.0909	1.5108	1.5619		3.1758	2.3784	2.2521	1.0946	2.2521	1.0946
H5	1.0848	2.2294	2.3784	3.1758		2.8355	2.8829	3.9171	2.8829	3.9171
H6	2.2294	1.0848	3.1758	2.3784	2.8355		3.9171	2.8829	3.9171	2.8829
H7	2.2194	2.8712	1.0946	2.2521	2.8829	3.9171		3.0508	1.7765	2.4802
H8	2.8712	2.2194	2.2521	1.0946	3.9171	2.8829	3.0508		2.4802	1.7765
H9	2.2194	2.8712	1.0946	2.2521	2.8829	3.9171	1.7765	2.4802		3.0508
H10	2.8712	2.2194	2.2521	1.0946	3.9171	2.8829	2.4802	1.7765	3.0508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.253	C1	C2	H6	133.650
C1	C3	C4	85.747	C1	C3	H7	115.904
C1	C3	H9	115.904	C2	C1	C3	94.253
C2	C1	H5	133.650	C2	C4	C3	85.747
C2	C4	H8	115.904	C2	C4	H10	115.904
C3	C1	H5	132.096	C3	C4	H8	114.801
C3	C4	H10	114.801	C4	C2	H6	132.096
C4	C3	H7	114.801	C4	C3	H9	114.801
H7	C3	H9	108.482	H8	C4	H10	108.482

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: mPW1PW91/6-31G**

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	-0.101
2	C	-0.101
3	C	-0.281
4	C	-0.281
5	H	0.113
6	H	0.113
7	H	0.135
8	H	0.135
9	H	0.135
10	H	0.135

<r²>	65.245
(<r²>)^1/2	8.077

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)