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	hartrees
Energy at 0K	-155.989166
Energy at 298.15K	-155.995437
Nuclear repulsion energy	113.744745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3091	20.77
2	A₁	3065	2940	45.88
3	A₁	1655	1588	0.97
4	A₁	1487	1426	0.57
5	A₁	1225	1175	2.60
6	A₁	1149	1102	0.10
7	A₁	1014	973	0.02
8	A₁	914	877	1.21
9	A₂	3099	2973	0.00
10	A₂	1177	1129	0.00
11	A₂	1043	1001	0.00
12	A₂	953	914	0.00
13	A₂	322	309	0.00
14	B₁	3113	2986	44.61
15	B₁	1105	1060	6.18
16	B₁	874	839	17.57
17	B₁	653	627	45.25
18	B₂	3191	3060	15.20
19	B₂	3059	2934	42.60
20	B₂	1464	1405	1.08
21	B₂	1335	1280	13.38
22	B₂	1243	1193	3.17
23	B₂	916	879	15.85
24	B₂	866	831	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.666	0.809
C2	0.000	-0.666	0.809
C3	0.000	0.780	-0.695
C4	0.000	-0.780	-0.695
H5	0.000	1.411	1.594
H6	0.000	-1.411	1.594
H7	0.886	1.237	-1.138
H8	-0.886	-1.237	-1.138
H9	-0.886	1.237	-1.138
H10	0.886	-1.237	-1.138

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3327	1.5082	2.0863	1.0820	2.2207	2.2138	2.8634	2.2138	2.8634
C2	1.3327		2.0863	1.5082	2.2207	1.0820	2.8634	2.2138	2.8634	2.2138
C3	1.5082	2.0863		1.5592	2.3744	3.1683	1.0912	2.2471	1.0912	2.2471
C4	2.0863	1.5082	1.5592		3.1683	2.3744	2.2471	1.0912	2.2471	1.0912
H5	1.0820	2.2207	2.3744	3.1683		2.8221	2.8770	3.9065	2.8770	3.9065
H6	2.2207	1.0820	3.1683	2.3744	2.8221		3.9065	2.8770	3.9065	2.8770
H7	2.2138	2.8634	1.0912	2.2471	2.8770	3.9065		3.0439	1.7722	2.4748
H8	2.8634	2.2138	2.2471	1.0912	3.9065	2.8770	3.0439		2.4748	1.7722
H9	2.2138	2.8634	1.0912	2.2471	2.8770	3.9065	1.7722	2.4748		3.0439
H10	2.8634	2.2138	2.2471	1.0912	3.9065	2.8770	2.4748	1.7722	3.0439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.306	C1	C2	H6	133.495
C1	C3	C4	85.694	C1	C3	H7	115.853
C1	C3	H9	115.853	C2	C1	C3	94.306
C2	C1	H5	133.495	C2	C4	C3	85.694
C2	C4	H8	115.853	C2	C4	H10	115.853
C3	C1	H5	132.199	C3	C4	H8	114.806
C3	C4	H10	114.806	C4	C2	H6	132.199
C4	C3	H7	114.806	C4	C3	H9	114.806
H7	C3	H9	108.588	H8	C4	H10	108.588

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.140
2	C	-0.140
3	C	-0.109
4	C	-0.109
5	H	0.095
6	H	0.095
7	H	0.077
8	H	0.077
9	H	0.077
10	H	0.077

<r²>	65.275
(<r²>)^1/2	8.079

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)