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	hartrees
Energy at 0K	-157.180167
Energy at 298.15K	-157.189277
HF Energy	-157.180167
Nuclear repulsion energy	126.846785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	2987	0.00
2	A₁	3083	2951	0.00
3	A₁	1513	1448	0.00
4	A₁	1167	1118	0.00
5	A₁	1044	999	0.00
6	A₁	180	172	0.00
7	A₂	1246	1192	0.00
8	A₂	968	927	0.00
9	B₁	1254	1200	0.00
10	B₁	1182	1132	0.00
11	B₁	969	928	0.00
12	B₂	3152	3017	99.64
13	B₂	3073	2941	12.78
14	B₂	1468	1406	3.80
15	B₂	883	846	0.01
16	B₂	636	609	2.41
17	E	3135	3001	20.26
17	E	3135	3001	20.26
18	E	3075	2944	83.59
18	E	3075	2944	83.59
19	E	1467	1405	1.76
19	E	1467	1405	1.76
20	E	1287	1232	2.17
20	E	1287	1232	2.17
21	E	1248	1195	0.03
21	E	1248	1195	0.03
22	E	932	892	2.58
22	E	932	892	2.58
23	E	752	720	0.31
23	E	752	720	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.082	0.123
C2	0.000	-1.082	0.123
C3	-1.082	0.000	-0.123
C4	1.082	0.000	-0.123
H5	0.000	1.422	1.167
H6	0.000	1.961	-0.533
H7	0.000	-1.422	1.167
H8	0.000	-1.961	-0.533
H9	-1.422	0.000	-1.167
H10	-1.961	0.000	0.533
H11	1.422	0.000	-1.167
H12	1.961	0.000	0.533

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1637	1.5495	1.5495	1.0980	1.0970	2.7130	3.1129	2.2034	2.2771	2.2034	2.2771
C2	2.1637		1.5495	1.5495	2.7130	3.1129	1.0980	1.0970	2.2034	2.2771	2.2034	2.2771
C3	1.5495	1.5495		2.1637	2.2034	2.2771	2.2034	2.2771	1.0980	1.0970	2.7130	3.1129
C4	1.5495	1.5495	2.1637		2.2034	2.2771	2.2034	2.2771	2.7130	3.1129	1.0980	1.0970
H5	1.0980	2.7130	2.2034	2.2034		1.7833	2.8445	3.7864	3.0804	2.5039	3.0804	2.5039
H6	1.0970	3.1129	2.2771	2.2771	1.7833		3.7864	3.9222	2.5039	2.9716	2.5039	2.9716
H7	2.7130	1.0980	2.2034	2.2034	2.8445	3.7864		1.7833	3.0804	2.5039	3.0804	2.5039
H8	3.1129	1.0970	2.2771	2.2771	3.7864	3.9222	1.7833		2.5039	2.9716	2.5039	2.9716
H9	2.2034	2.2034	1.0980	2.7130	3.0804	2.5039	3.0804	2.5039		1.7833	2.8445	3.7864
H10	2.2771	2.2771	1.0970	3.1129	2.5039	2.9716	2.5039	2.9716	1.7833		3.7864	3.9222
H11	2.2034	2.2034	2.7130	1.0980	3.0804	2.5039	3.0804	2.5039	2.8445	3.7864		1.7833
H12	2.2771	2.2771	3.1129	1.0970	2.5039	2.9716	2.5039	2.9716	3.7864	3.9222	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.565	C1	C3	H9	111.524
C1	C3	H10	117.708	C1	C4	C2	88.565
C1	C4	H11	111.524	C1	C4	H12	117.708
C2	C3	H9	111.524	C2	C3	H10	117.708
C2	C4	H11	111.524	C2	C4	H12	117.708
C3	C1	C4	88.565	C3	C1	H5	111.524
C3	C1	H6	117.708	C3	C2	C4	88.565
C3	C2	H7	111.524	C3	C2	H8	117.708
C4	C1	H5	111.524	C4	C1	H6	117.708
C4	C2	H7	111.524	C4	C2	H8	117.708
H5	C1	H6	108.669	H7	C2	H8	108.669
H9	C3	H10	108.669	H11	C4	H12	108.669

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	0.801
2	C	0.801
3	C	0.801
4	C	0.801
5	H	-0.418
6	H	-0.383
7	H	-0.418
8	H	-0.383
9	H	-0.418
10	H	-0.383
11	H	-0.418
12	H	-0.383

<r²>	75.268
(<r²>)^1/2	8.676

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)