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	hartrees
Energy at 0K	-155.971395
Energy at 298.15K	-155.977646
Nuclear repulsion energy	113.582192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3081	21.77
2	A₁	3047	2930	46.84
3	A₁	1642	1579	1.02
4	A₁	1479	1422	0.56
5	A₁	1215	1169	2.63
6	A₁	1140	1097	0.08
7	A₁	1007	968	0.02
8	A₁	905	870	1.18
9	A₂	3080	2962	0.00
10	A₂	1169	1124	0.00
11	A₂	1037	997	0.00
12	A₂	945	908	0.00
13	A₂	320	308	0.00
14	B₁	3094	2976	45.60
15	B₁	1098	1056	5.99
16	B₁	869	836	17.18
17	B₁	648	624	45.57
18	B₂	3172	3050	16.01
19	B₂	3041	2925	43.45
20	B₂	1457	1401	1.05
21	B₂	1325	1274	13.15
22	B₂	1236	1188	3.22
23	B₂	909	874	15.52
24	B₂	862	829	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.667	0.810
C2	0.000	-0.667	0.810
C3	0.000	0.781	-0.696
C4	0.000	-0.781	-0.696
H5	0.000	1.413	1.596
H6	0.000	-1.413	1.596
H7	0.887	1.240	-1.140
H8	-0.887	-1.240	-1.140
H9	-0.887	1.240	-1.140
H10	0.887	-1.240	-1.140

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3346	1.5102	2.0893	1.0834	2.2237	2.2169	2.8676	2.2169	2.8676
C2	1.3346		2.0893	1.5102	2.2237	1.0834	2.8676	2.2169	2.8676	2.2169
C3	1.5102	2.0893		1.5620	2.3774	3.1727	1.0926	2.2509	1.0926	2.2509
C4	2.0893	1.5102	1.5620		3.1727	2.3774	2.2509	1.0926	2.2509	1.0926
H5	1.0834	2.2237	2.3774	3.1727		2.8259	2.8808	3.9122	2.8808	3.9122
H6	2.2237	1.0834	3.1727	2.3774	2.8259		3.9122	2.8808	3.9122	2.8808
H7	2.2169	2.8676	1.0926	2.2509	2.8808	3.9122		3.0486	1.7740	2.4793
H8	2.8676	2.2169	2.2509	1.0926	3.9122	2.8808	3.0486		2.4793	1.7740
H9	2.2169	2.8676	1.0926	2.2509	2.8808	3.9122	1.7740	2.4793		3.0486
H10	2.8676	2.2169	2.2509	1.0926	3.9122	2.8808	2.4793	1.7740	3.0486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.317	C1	C2	H6	133.495
C1	C3	C4	85.683	C1	C3	H7	115.870
C1	C3	H9	115.870	C2	C1	C3	94.317
C2	C1	H5	133.495	C2	C4	C3	85.683
C2	C4	H8	115.870	C2	C4	H10	115.870
C3	C1	H5	132.187	C3	C4	H8	114.821
C3	C4	H10	114.821	C4	C2	H6	132.187
C4	C3	H7	114.821	C4	C3	H9	114.821
H7	C3	H9	108.547	H8	C4	H10	108.547

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: B3PW91/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	-0.144
2	C	-0.144
3	C	-0.120
4	C	-0.120
5	H	0.100
6	H	0.100
7	H	0.082
8	H	0.082
9	H	0.082
10	H	0.082

<r²>	65.427
(<r²>)^1/2	8.089

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)