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	hartrees
Energy at 0K	-157.013908
Energy at 298.15K	-157.022924
HF Energy	-157.013908
Nuclear repulsion energy	126.473747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3016	2985	0.00
2	A₁	2987	2956	0.00
3	A₁	1485	1469	0.00
4	A₁	1139	1128	0.00
5	A₁	1010	999	0.00
6	A₁	191	189	0.00
7	A₂	1210	1198	0.00
8	A₂	944	934	0.00
9	B₁	1223	1211	0.00
10	B₁	1134	1123	0.00
11	B₁	935	925	0.00
12	B₂	3050	3018	119.82
13	B₂	2979	2948	10.61
14	B₂	1453	1438	5.20
15	B₂	867	858	0.03
16	B₂	615	609	3.39
17	E	3031	3000	23.16
17	E	3031	3000	23.16
18	E	2981	2950	92.66
18	E	2981	2950	92.66
19	E	1445	1430	1.68
19	E	1445	1430	1.68
20	E	1248	1235	2.43
20	E	1248	1235	2.43
21	E	1219	1206	1.08
21	E	1219	1206	1.08
22	E	904	894	3.24
22	E	904	894	3.24
23	E	736	728	0.42
23	E	736	728	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.084	0.130
C2	0.000	-1.084	0.130
C3	-1.084	0.000	-0.130
C4	1.084	0.000	-0.130
H5	0.000	1.411	1.182
H6	0.000	1.979	-0.511
H7	0.000	-1.411	1.182
H8	0.000	-1.979	-0.511
H9	-1.411	0.000	-1.182
H10	-1.979	0.000	0.511
H11	1.411	0.000	-1.182
H12	1.979	0.000	0.511

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1675	1.5544	1.5544	1.1018	1.1007	2.7071	3.1289	2.2099	2.2883	2.2099	2.2883
C2	2.1675		1.5544	1.5544	2.7071	3.1289	1.1018	1.1007	2.2099	2.2883	2.2099	2.2883
C3	1.5544	1.5544		2.1675	2.2099	2.2883	2.2099	2.2883	1.1018	1.1007	2.7071	3.1289
C4	1.5544	1.5544	2.1675		2.2099	2.2883	2.2099	2.2883	2.7071	3.1289	1.1018	1.1007
H5	1.1018	2.7071	2.2099	2.2099		1.7855	2.8212	3.7887	3.0927	2.5211	3.0927	2.5211
H6	1.1007	3.1289	2.2883	2.2883	1.7855		3.7887	3.9579	2.5211	2.9794	2.5211	2.9794
H7	2.7071	1.1018	2.2099	2.2099	2.8212	3.7887		1.7855	3.0927	2.5211	3.0927	2.5211
H8	3.1289	1.1007	2.2883	2.2883	3.7887	3.9579	1.7855		2.5211	2.9794	2.5211	2.9794
H9	2.2099	2.2099	1.1018	2.7071	3.0927	2.5211	3.0927	2.5211		1.7855	2.8212	3.7887
H10	2.2883	2.2883	1.1007	3.1289	2.5211	2.9794	2.5211	2.9794	1.7855		3.7887	3.9579
H11	2.2099	2.2099	2.7071	1.1018	3.0927	2.5211	3.0927	2.5211	2.8212	3.7887		1.7855
H12	2.2883	2.2883	3.1289	1.1007	2.5211	2.9794	2.5211	2.9794	3.7887	3.9579	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.408	C1	C3	H9	111.469
C1	C3	H10	118.040	C1	C4	C2	88.408
C1	C4	H11	111.469	C1	C4	H12	118.040
C2	C3	H9	111.469	C2	C3	H10	118.040
C2	C4	H11	111.469	C2	C4	H12	118.040
C3	C1	C4	88.408	C3	C1	H5	111.469
C3	C1	H6	118.040	C3	C2	C4	88.408
C3	C2	H7	111.469	C3	C2	H8	118.040
C4	C1	H5	111.469	C4	C1	H6	118.040
C4	C2	H7	111.469	C4	C2	H8	118.040
H5	C1	H6	108.322	H7	C2	H8	108.322
H9	C3	H10	108.322	H11	C4	H12	108.322

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: PBEPBEultrafine/6-311G*

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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Number	Element	Mulliken
1	C	-0.420
2	C	-0.420
3	C	-0.420
4	C	-0.420
5	H	0.212
6	H	0.208
7	H	0.212
8	H	0.208
9	H	0.212
10	H	0.208
11	H	0.212
12	H	0.208

<r²>	75.730
(<r²>)^1/2	8.702

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)