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	hartrees
Energy at 0K	-157.227986
Energy at 298.15K	-157.237078
HF Energy	-157.227986
Nuclear repulsion energy	126.453318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	2996	0.00
2	A₁	3058	2968	0.00
3	A₁	1511	1466	0.00
4	A₁	1166	1132	0.00
5	A₁	1018	988	0.00
6	A₁	189	183	0.00
7	A₂	1238	1201	0.00
8	A₂	952	924	0.00
9	B₁	1247	1210	0.00
10	B₁	1162	1128	0.00
11	B₁	945	917	0.00
12	B₂	3120	3028	108.45
13	B₂	3049	2959	9.69
14	B₂	1474	1430	3.09
15	B₂	878	852	0.01
16	B₂	641	622	2.20
17	E	3103	3011	18.52
17	E	3103	3011	18.52
18	E	3051	2960	88.09
18	E	3051	2960	88.09
19	E	1469	1425	1.13
19	E	1469	1425	1.13
20	E	1274	1236	1.32
20	E	1274	1236	1.32
21	E	1237	1200	0.35
21	E	1237	1200	0.35
22	E	911	884	1.99
22	E	911	884	1.99
23	E	748	725	0.18
23	E	748	725	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.087	0.121
C2	0.000	-1.087	0.121
C3	-1.087	0.000	-0.121
C4	1.087	0.000	-0.121
H5	0.000	1.435	1.162
H6	0.000	1.963	-0.541
H7	0.000	-1.435	1.162
H8	0.000	-1.963	-0.541
H9	-1.435	0.000	-1.162
H10	-1.963	0.000	0.541
H11	1.435	0.000	-1.162
H12	1.963	0.000	0.541

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1734	1.5557	1.5557	1.0984	1.0978	2.7285	3.1205	2.2106	2.2826	2.2106	2.2826
C2	2.1734		1.5557	1.5557	2.7285	3.1205	1.0984	1.0978	2.2106	2.2826	2.2106	2.2826
C3	1.5557	1.5557		2.1734	2.2106	2.2826	2.2106	2.2826	1.0984	1.0978	2.7285	3.1205
C4	1.5557	1.5557	2.1734		2.2106	2.2826	2.2106	2.2826	2.7285	3.1205	1.0984	1.0978
H5	1.0984	2.7285	2.2106	2.2106		1.7829	2.8703	3.8009	3.0860	2.5098	3.0860	2.5098
H6	1.0978	3.1205	2.2826	2.2826	1.7829		3.8009	3.9258	2.5098	2.9791	2.5098	2.9791
H7	2.7285	1.0984	2.2106	2.2106	2.8703	3.8009		1.7829	3.0860	2.5098	3.0860	2.5098
H8	3.1205	1.0978	2.2826	2.2826	3.8009	3.9258	1.7829		2.5098	2.9791	2.5098	2.9791
H9	2.2106	2.2106	1.0984	2.7285	3.0860	2.5098	3.0860	2.5098		1.7829	2.8703	3.8009
H10	2.2826	2.2826	1.0978	3.1205	2.5098	2.9791	2.5098	2.9791	1.7829		3.8009	3.9258
H11	2.2106	2.2106	2.7285	1.0984	3.0860	2.5098	3.0860	2.5098	2.8703	3.8009		1.7829
H12	2.2826	2.2826	3.1205	1.0978	2.5098	2.9791	2.5098	2.9791	3.8009	3.9258	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.621	C1	C3	H9	111.637
C1	C3	H10	117.652	C1	C4	C2	88.621
C1	C4	H11	111.637	C1	C4	H12	117.652
C2	C3	H9	111.637	C2	C3	H10	117.652
C2	C4	H11	111.637	C2	C4	H12	117.652
C3	C1	C4	88.621	C3	C1	H5	111.637
C3	C1	H6	117.652	C3	C2	C4	88.621
C3	C2	H7	111.637	C3	C2	H8	117.652
C4	C1	H5	111.637	C4	C1	H6	117.652
C4	C2	H7	111.637	C4	C2	H8	117.652
H5	C1	H6	108.549	H7	C2	H8	108.549
H9	C3	H10	108.549	H11	C4	H12	108.549

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: B3LYPultrafine/aug-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	1.086
2	C	1.086
3	C	1.086
4	C	1.086
5	H	-0.555
6	H	-0.531
7	H	-0.555
8	H	-0.531
9	H	-0.555
10	H	-0.531
11	H	-0.555
12	H	-0.531

<r²>	75.937
(<r²>)^1/2	8.714

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)