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	hartrees
Energy at 0K	-157.214663
Energy at 298.15K	-157.223791
HF Energy	-157.214663
Nuclear repulsion energy	127.386043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	2982	0.00
2	A₁	3059	2952	0.00
3	A₁	1515	1462	0.00
4	A₁	1172	1131	0.00
5	A₁	1029	993	0.00
6	A₁	201	194	0.00
7	A₂	1254	1210	0.00
8	A₂	962	929	0.00
9	B₁	1254	1210	0.00
10	B₁	1169	1128	0.00
11	B₁	955	922	0.00
12	B₂	3121	3012	91.30
13	B₂	3052	2945	9.80
14	B₂	1483	1431	3.91
15	B₂	888	857	0.01
16	B₂	628	606	2.86
17	E	3104	2996	19.61
17	E	3104	2996	19.61
18	E	3053	2947	78.81
18	E	3053	2947	78.81
19	E	1475	1423	1.51
19	E	1475	1423	1.51
20	E	1284	1240	2.15
20	E	1284	1240	2.15
21	E	1248	1205	0.34
21	E	1248	1205	0.34
22	E	924	891	2.38
22	E	924	891	2.38
23	E	752	726	0.30
23	E	752	726	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.077	0.128
C2	0.000	-1.077	0.128
C3	-1.077	0.000	-0.128
C4	1.077	0.000	-0.128
H5	0.000	1.402	1.170
H6	0.000	1.962	-0.510
H7	0.000	-1.402	1.170
H8	0.000	-1.962	-0.510
H9	-1.402	0.000	-1.170
H10	-1.962	0.000	0.510
H11	1.402	0.000	-1.170
H12	1.962	0.000	0.510

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1543	1.5447	1.5447	1.0915	1.0904	2.6892	3.1051	2.1933	2.2703	2.1933	2.2703
C2	2.1543		1.5447	1.5447	2.6892	3.1051	1.0915	1.0904	2.1933	2.2703	2.1933	2.2703
C3	1.5447	1.5447		2.1543	2.1933	2.2703	2.1933	2.2703	1.0915	1.0904	2.6892	3.1051
C4	1.5447	1.5447	2.1543		2.1933	2.2703	2.1933	2.2703	2.6892	3.1051	1.0915	1.0904
H5	1.0915	2.6892	2.1933	2.1933		1.7704	2.8039	3.7598	3.0671	2.5001	3.0671	2.5001
H6	1.0904	3.1051	2.2703	2.2703	1.7704		3.7598	3.9236	2.5001	2.9556	2.5001	2.9556
H7	2.6892	1.0915	2.1933	2.1933	2.8039	3.7598		1.7704	3.0671	2.5001	3.0671	2.5001
H8	3.1051	1.0904	2.2703	2.2703	3.7598	3.9236	1.7704		2.5001	2.9556	2.5001	2.9556
H9	2.1933	2.1933	1.0915	2.6892	3.0671	2.5001	3.0671	2.5001		1.7704	2.8039	3.7598
H10	2.2703	2.2703	1.0904	3.1051	2.5001	2.9556	2.5001	2.9556	1.7704		3.7598	3.9236
H11	2.1933	2.1933	2.6892	1.0915	3.0671	2.5001	3.0671	2.5001	2.8039	3.7598		1.7704
H12	2.2703	2.2703	3.1051	1.0904	2.5001	2.9556	2.5001	2.9556	3.7598	3.9236	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.426	C1	C3	H9	111.453
C1	C3	H10	117.957	C1	C4	C2	88.426
C1	C4	H11	111.453	C1	C4	H12	117.957
C2	C3	H9	111.453	C2	C3	H10	117.957
C2	C4	H11	111.453	C2	C4	H12	117.957
C3	C1	C4	88.426	C3	C1	H5	111.453
C3	C1	H6	117.957	C3	C2	C4	88.426
C3	C2	H7	111.453	C3	C2	H8	117.957
C4	C1	H5	111.453	C4	C1	H6	117.957
C4	C2	H7	111.453	C4	C2	H8	117.957
H5	C1	H6	108.469	H7	C2	H8	108.469
H9	C3	H10	108.469	H11	C4	H12	108.469

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: B3PW91/aug-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	-0.421
2	C	-0.421
3	C	-0.421
4	C	-0.421
5	H	0.151
6	H	0.270
7	H	0.151
8	H	0.270
9	H	0.151
10	H	0.270
11	H	0.151
12	H	0.270

<r²>	74.713
(<r²>)^1/2	8.644

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)