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	hartrees
Energy at 0K	-155.764163
Energy at 298.15K	-155.770285
Nuclear repulsion energy	112.388221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3114	24.71
2	A₁	2972	2955	44.26
3	A₁	1596	1586	0.89
4	A₁	1406	1397	0.33
5	A₁	1165	1159	1.62
6	A₁	1107	1100	0.04
7	A₁	971	965	0.24
8	A₁	889	884	1.12
9	A₂	3013	2996	0.00
10	A₂	1119	1112	0.00
11	A₂	987	981	0.00
12	A₂	896	890	0.00
13	A₂	308	306	0.00
14	B₁	3027	3009	45.94
15	B₁	1051	1045	3.46
16	B₁	835	831	11.27
17	B₁	617	614	39.65
18	B₂	3099	3081	17.39
19	B₂	2966	2949	41.13
20	B₂	1381	1373	0.59
21	B₂	1274	1267	10.34
22	B₂	1174	1168	2.03
23	B₂	885	880	13.83
24	B₂	836	831	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.677	0.816
C2	0.000	-0.677	0.816
C3	0.000	0.786	-0.700
C4	0.000	-0.786	-0.700
H5	0.000	1.437	1.613
H6	0.000	-1.437	1.613
H7	0.901	1.253	-1.153
H8	-0.901	-1.253	-1.153
H9	-0.901	1.253	-1.153
H10	0.901	-1.253	-1.153

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3542	1.5202	2.1072	1.1014	2.2592	2.2401	2.9002	2.2401	2.9002
C2	1.3542		2.1072	1.5202	2.2592	1.1014	2.9002	2.2401	2.9002	2.2401
C3	1.5202	2.1072		1.5724	2.4035	3.2086	1.1107	2.2746	1.1107	2.2746
C4	2.1072	1.5202	1.5724		3.2086	2.4035	2.2746	1.1107	2.2746	1.1107
H5	1.1014	2.2592	2.4035	3.2086		2.8735	2.9147	3.9618	2.9147	3.9618
H6	2.2592	1.1014	3.2086	2.4035	2.8735		3.9618	2.9147	3.9618	2.9147
H7	2.2401	2.9002	1.1107	2.2746	2.9147	3.9618		3.0862	1.8015	2.5058
H8	2.9002	2.2401	2.2746	1.1107	3.9618	2.9147	3.0862		2.5058	1.8015
H9	2.2401	2.9002	1.1107	2.2746	2.9147	3.9618	1.8015	2.5058		3.0862
H10	2.9002	2.2401	2.2746	1.1107	3.9618	2.9147	2.5058	1.8015	3.0862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.117	C1	C2	H6	133.607
C1	C3	C4	85.883	C1	C3	H7	115.864
C1	C3	H9	115.864	C2	C1	C3	94.117
C2	C1	H5	133.607	C2	C4	C3	85.883
C2	C4	H8	115.864	C2	C4	H10	115.864
C3	C1	H5	132.276	C3	C4	H8	114.846
C3	C4	H10	114.846	C4	C2	H6	132.276
C4	C3	H7	114.846	C4	C3	H9	114.846
H7	C3	H9	108.386	H8	C4	H10	108.386

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.036
2	C	-0.036
3	C	-0.004
4	C	-0.004
5	H	-0.029
6	H	-0.029
7	H	0.034
8	H	0.034
9	H	0.034
10	H	0.034

<r²>	66.542
(<r²>)^1/2	8.157

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)