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	hartrees
Energy at 0K	-157.032942
Energy at 298.15K	-157.042089
HF Energy	-157.032942
Nuclear repulsion energy	127.122393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	3001	0.00
2	A₁	3082	2964	0.00
3	A₁	1509	1451	0.00
4	A₁	1166	1121	0.00
5	A₁	1049	1009	0.00
6	A₁	210	202	0.00
7	A₂	1234	1187	0.00
8	A₂	956	919	0.00
9	B₁	1251	1203	0.00
10	B₁	1165	1120	0.00
11	B₁	970	933	0.00
12	B₂	3151	3030	92.72
13	B₂	3073	2955	11.63
14	B₂	1468	1412	4.30
15	B₂	890	856	0.00
16	B₂	631	607	2.73
17	E	3135	3015	20.48
17	E	3135	3015	20.48
18	E	3075	2957	79.51
18	E	3075	2957	79.51
19	E	1463	1406	1.61
19	E	1463	1406	1.61
20	E	1279	1230	2.33
20	E	1279	1230	2.33
21	E	1243	1196	0.24
21	E	1243	1196	0.24
22	E	934	898	2.55
22	E	934	898	2.55
23	E	751	722	0.33
23	E	751	722	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.077	0.130
C2	0.000	-1.077	0.130
C3	-1.077	0.000	-0.130
C4	1.077	0.000	-0.130
H5	0.000	1.396	1.182
H6	0.000	1.971	-0.506
H7	0.000	-1.396	1.182
H8	0.000	-1.971	-0.506
H9	-1.396	0.000	-1.182
H10	-1.971	0.000	0.506
H11	1.396	0.000	-1.182
H12	1.971	0.000	0.506

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1544	1.5455	1.5455	1.0985	1.0976	2.6874	3.1142	2.1978	2.2776	2.1978	2.2776
C2	2.1544		1.5455	1.5455	2.6874	3.1142	1.0985	1.0976	2.1978	2.2776	2.1978	2.2776
C3	1.5455	1.5455		2.1544	2.1978	2.2776	2.1978	2.2776	1.0985	1.0976	2.6874	3.1142
C4	1.5455	1.5455	2.1544		2.1978	2.2776	2.1978	2.2776	2.6874	3.1142	1.0985	1.0976
H5	1.0985	2.6874	2.1978	2.1978		1.7832	2.7922	3.7667	3.0793	2.5082	3.0793	2.5082
H6	1.0976	3.1142	2.2776	2.2776	1.7832		3.7667	3.9426	2.5082	2.9660	2.5082	2.9660
H7	2.6874	1.0985	2.1978	2.1978	2.7922	3.7667		1.7832	3.0793	2.5082	3.0793	2.5082
H8	3.1142	1.0976	2.2776	2.2776	3.7667	3.9426	1.7832		2.5082	2.9660	2.5082	2.9660
H9	2.1978	2.1978	1.0985	2.6874	3.0793	2.5082	3.0793	2.5082		1.7832	2.7922	3.7667
H10	2.2776	2.2776	1.0976	3.1142	2.5082	2.9660	2.5082	2.9660	1.7832		3.7667	3.9426
H11	2.1978	2.1978	2.6874	1.0985	3.0793	2.5082	3.0793	2.5082	2.7922	3.7667		1.7832
H12	2.2776	2.2776	3.1142	1.0976	2.5082	2.9660	2.5082	2.9660	3.7667	3.9426	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.371	C1	C3	H9	111.327
C1	C3	H10	118.032	C1	C4	C2	88.371
C1	C4	H11	111.327	C1	C4	H12	118.032
C2	C3	H9	111.327	C2	C3	H10	118.032
C2	C4	H11	111.327	C2	C4	H12	118.032
C3	C1	C4	88.371	C3	C1	H5	111.327
C3	C1	H6	118.032	C3	C2	C4	88.371
C3	C2	H7	111.327	C3	C2	H8	118.032
C4	C1	H5	111.327	C4	C1	H6	118.032
C4	C2	H7	111.327	C4	C2	H8	118.032
H5	C1	H6	108.576	H7	C2	H8	108.576
H9	C3	H10	108.576	H11	C4	H12	108.576

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: PBE1PBE/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	0.730
2	C	0.730
3	C	0.730
4	C	0.730
5	H	-0.375
6	H	-0.355
7	H	-0.375
8	H	-0.355
9	H	-0.375
10	H	-0.355
11	H	-0.375
12	H	-0.355

<r²>	75.016
(<r²>)^1/2	8.661

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)