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	hartrees
Energy at 0K	-155.814784
Energy at 298.15K	-155.820916
HF Energy	-155.814784
Nuclear repulsion energy	112.940521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	3092	23.84
2	A₁	2976	2940	47.02
3	A₁	1584	1565	1.15
4	A₁	1428	1411	0.83
5	A₁	1167	1153	2.91
6	A₁	1107	1094	0.02
7	A₁	978	966	0.12
8	A₁	881	870	1.10
9	A₂	3010	2974	0.00
10	A₂	1128	1114	0.00
11	A₂	999	987	0.00
12	A₂	902	891	0.00
13	A₂	310	307	0.00
14	B₁	3024	2988	41.10
15	B₁	1060	1047	5.67
16	B₁	840	830	16.87
17	B₁	622	614	45.93
18	B₂	3099	3061	17.55
19	B₂	2972	2936	41.90
20	B₂	1408	1391	1.45
21	B₂	1278	1263	12.12
22	B₂	1190	1176	3.53
23	B₂	884	873	15.01
24	B₂	836	826	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.673	0.813
C2	0.000	-0.673	0.813
C3	0.000	0.785	-0.699
C4	0.000	-0.785	-0.699
H5	0.000	1.425	1.604
H6	0.000	-1.425	1.604
H7	0.893	1.246	-1.146
H8	-0.893	-1.246	-1.146
H9	-0.893	1.246	-1.146
H10	0.893	-1.246	-1.146

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3460	1.5160	2.1002	1.0910	2.2420	2.2283	2.8843	2.2283	2.8843
C2	1.3460		2.1002	1.5160	2.2420	1.0910	2.8843	2.2283	2.8843	2.2283
C3	1.5160	2.1002		1.5694	2.3897	3.1912	1.1002	2.2629	1.1002	2.2629
C4	2.1002	1.5160	1.5694		3.1912	2.3897	2.2629	1.1002	2.2629	1.1002
H5	1.0910	2.2420	2.3897	3.1912		2.8500	2.8969	3.9361	2.8969	3.9361
H6	2.2420	1.0910	3.1912	2.3897	2.8500		3.9361	2.8969	3.9361	2.8969
H7	2.2283	2.8843	1.1002	2.2629	2.8969	3.9361		3.0656	1.7859	2.4917
H8	2.8843	2.2283	2.2629	1.1002	3.9361	2.8969	3.0656		2.4917	1.7859
H9	2.2283	2.8843	1.1002	2.2629	2.8969	3.9361	1.7859	2.4917		3.0656
H10	2.8843	2.2283	2.2629	1.1002	3.9361	2.8969	2.4917	1.7859	3.0656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.225	C1	C2	H6	133.572
C1	C3	C4	85.775	C1	C3	H7	115.889
C1	C3	H9	115.889	C2	C1	C3	94.225
C2	C1	H5	133.572	C2	C4	C3	85.775
C2	C4	H8	115.889	C2	C4	H10	115.889
C3	C1	H5	132.203	C3	C4	H8	114.780
C3	C4	H10	114.780	C4	C2	H6	132.203
C4	C3	H7	114.780	C4	C3	H9	114.780
H7	C3	H9	108.516	H8	C4	H10	108.516

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.152
2	C	-0.152
3	C	-0.077
4	C	-0.077
5	H	0.102
6	H	0.102
7	H	0.063
8	H	0.063
9	H	0.063
10	H	0.063

<r²>	66.208
(<r²>)^1/2	8.137

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)