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	hartrees
Energy at 0K	-155.061381
Energy at 298.15K	-155.067628
Nuclear repulsion energy	112.223628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3136	16.42
2	A₁	3091	2971	26.77
3	A₁	1623	1560	0.07
4	A₁	1519	1460	1.30
5	A₁	1217	1170	5.72
6	A₁	1131	1087	0.00
7	A₁	989	951	0.11
8	A₁	866	832	1.85
9	A₂	3137	3015	0.00
10	A₂	1191	1145	0.00
11	A₂	1041	1000	0.00
12	A₂	963	926	0.00
13	A₂	318	306	0.00
14	B₁	3152	3030	34.69
15	B₁	1131	1087	3.70
16	B₁	881	847	21.26
17	B₁	669	643	64.67
18	B₂	3225	3100	8.89
19	B₂	3084	2964	29.37
20	B₂	1502	1444	1.52
21	B₂	1314	1263	12.83
22	B₂	1257	1208	14.82
23	B₂	898	863	3.10
24	B₂	873	839	9.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.673	0.823
C2	0.000	-0.673	0.823
C3	0.000	0.797	-0.710
C4	0.000	-0.797	-0.710
H5	0.000	1.419	1.606
H6	0.000	-1.419	1.606
H7	0.899	1.244	-1.144
H8	-0.899	-1.244	-1.144
H9	-0.899	1.244	-1.144
H10	0.899	-1.244	-1.144

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3458	1.5382	2.1242	1.0816	2.2338	2.2378	2.8909	2.2378	2.8909
C2	1.3458		2.1242	1.5382	2.2338	1.0816	2.8909	2.2378	2.8909	2.2378
C3	1.5382	2.1242		1.5948	2.3981	3.2058	1.0943	2.2731	1.0943	2.2731
C4	2.1242	1.5382	1.5948		3.2058	2.3981	2.2731	1.0943	2.2731	1.0943
H5	1.0816	2.2338	2.3981	3.2058		2.8384	2.8993	3.9333	2.8993	3.9333
H6	2.2338	1.0816	3.2058	2.3981	2.8384		3.9333	2.8993	3.9333	2.8993
H7	2.2378	2.8909	1.0943	2.2731	2.8993	3.9333		3.0708	1.7986	2.4890
H8	2.8909	2.2378	2.2731	1.0943	3.9333	2.8993	3.0708		2.4890	1.7986
H9	2.2378	2.8909	1.0943	2.2731	2.8993	3.9333	1.7986	2.4890		3.0708
H10	2.8909	2.2378	2.2731	1.0943	3.9333	2.8993	2.4890	1.7986	3.0708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.642	C1	C2	H6	133.629
C1	C3	C4	85.358	C1	C3	H7	115.402
C1	C3	H9	115.402	C2	C1	C3	94.642
C2	C1	H5	133.629	C2	C4	C3	85.358
C2	C4	H8	115.402	C2	C4	H10	115.402
C3	C1	H5	131.729	C3	C4	H8	114.115
C3	C4	H10	114.115	C4	C2	H6	131.729
C4	C3	H7	114.115	C4	C3	H9	114.115
H7	C3	H9	110.523	H8	C4	H10	110.523

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: B3PW91/3-21G

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	-0.198
2	C	-0.198
3	C	-0.442
4	C	-0.442
5	H	0.195
6	H	0.195
7	H	0.223
8	H	0.223
9	H	0.223
10	H	0.223

<r²>	66.485
(<r²>)^1/2	8.154

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)