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	hartrees
Energy at 0K	-157.218829
Energy at 298.15K	-157.227912
HF Energy	-157.218829
Nuclear repulsion energy	127.377065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3114	2977	0.00
2	A₁	3082	2946	0.00
3	A₁	1520	1453	0.00
4	A₁	1177	1125	0.00
5	A₁	1034	988	0.00
6	A₁	161	154	0.00
7	A₂	1271	1215	0.00
8	A₂	976	933	0.00
9	B₁	1260	1204	0.00
10	B₁	1192	1140	0.00
11	B₁	965	923	0.00
12	B₂	3146	3007	95.85
13	B₂	3073	2938	10.48
14	B₂	1482	1417	3.77
15	B₂	885	846	0.00
16	B₂	630	603	2.60
17	E	3128	2991	17.40
17	E	3128	2991	17.40
18	E	3075	2940	80.03
18	E	3075	2940	80.03
19	E	1479	1414	1.64
19	E	1479	1414	1.64
20	E	1298	1241	2.26
20	E	1298	1241	2.26
21	E	1260	1204	0.03
21	E	1260	1204	0.03
22	E	931	890	2.64
22	E	931	890	2.64
23	E	751	718	0.31
23	E	751	718	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.094	0.008
C2	0.000	-1.094	0.008
C3	-1.094	0.000	-0.008
C4	1.094	0.000	-0.008
H5	0.000	1.722	0.898
H6	0.000	1.749	-0.862
H7	0.000	-1.722	0.898
H8	0.000	-1.749	-0.862
H9	-1.722	0.000	-0.898
H10	-1.749	0.000	0.862
H11	1.722	0.000	-0.898
H12	1.749	0.000	0.862

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1883	1.5475	1.5475	1.0890	1.0887	2.9532	2.9732	2.2321	2.2328	2.2321	2.2328
C2	2.1883		1.5475	1.5475	2.9532	2.9732	1.0890	1.0887	2.2321	2.2328	2.2321	2.2328
C3	1.5475	1.5475		2.1883	2.2321	2.2328	2.2321	2.2328	1.0890	1.0887	2.9532	2.9732
C4	1.5475	1.5475	2.1883		2.2321	2.2328	2.2321	2.2328	2.9532	2.9732	1.0890	1.0887
H5	1.0890	2.9532	2.2321	2.2321		1.7600	3.4434	3.8914	3.0255	2.4545	3.0255	2.4545
H6	1.0887	2.9732	2.2328	2.2328	1.7600		3.8914	3.4980	2.4545	3.0148	2.4545	3.0148
H7	2.9532	1.0890	2.2321	2.2321	3.4434	3.8914		1.7600	3.0255	2.4545	3.0255	2.4545
H8	2.9732	1.0887	2.2328	2.2328	3.8914	3.4980	1.7600		2.4545	3.0148	2.4545	3.0148
H9	2.2321	2.2321	1.0890	2.9532	3.0255	2.4545	3.0255	2.4545		1.7600	3.4434	3.8914
H10	2.2328	2.2328	1.0887	2.9732	2.4545	3.0148	2.4545	3.0148	1.7600		3.8914	3.4980
H11	2.2321	2.2321	2.9532	1.0890	3.0255	2.4545	3.0255	2.4545	3.4434	3.8914		1.7600
H12	2.2328	2.2328	2.9732	1.0887	2.4545	3.0148	2.4545	3.0148	3.8914	3.4980	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	89.994	C1	C3	H9	114.571
C1	C3	H10	114.652	C1	C4	C2	89.994
C1	C4	H11	114.571	C1	C4	H12	114.652
C2	C3	H9	114.571	C2	C3	H10	114.652
C2	C4	H11	114.571	C2	C4	H12	114.652
C3	C1	C4	89.994	C3	C1	H5	114.571
C3	C1	H6	114.652	C3	C2	C4	89.994
C3	C2	H7	114.571	C3	C2	H8	114.652
C4	C1	H5	114.571	C4	C1	H6	114.652
C4	C2	H7	114.571	C4	C2	H8	114.652
H5	C1	H6	107.837	H7	C2	H8	107.837
H9	C3	H10	107.837	H11	C4	H12	107.837

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.169
2	C	-0.169
3	C	-0.169
4	C	-0.169
5	H	0.084
6	H	0.085
7	H	0.084
8	H	0.085
9	H	0.084
10	H	0.085
11	H	0.084
12	H	0.085

<r²>	74.704
(<r²>)^1/2	8.643

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)