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	hartrees
Energy at 0K	-157.229115
Energy at 298.15K	-157.238204
HF Energy	-157.229115
Nuclear repulsion energy	126.641425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	2973	0.00
2	A₁	3060	2945	0.00
3	A₁	1527	1471	0.00
4	A₁	1176	1133	0.00
5	A₁	1014	976	0.00
6	A₁	189	182	0.00
7	A₂	1259	1212	0.00
8	A₂	963	927	0.00
9	B₁	1259	1212	0.00
10	B₁	1171	1128	0.00
11	B₁	945	910	0.00
12	B₂	3119	3003	114.86
13	B₂	3050	2937	11.05
14	B₂	1492	1437	3.75
15	B₂	886	853	0.02
16	B₂	637	613	2.82
17	E	3102	2986	20.36
17	E	3102	2986	20.36
18	E	3052	2938	94.27
18	E	3052	2938	94.27
19	E	1487	1431	0.64
19	E	1487	1431	0.64
20	E	1291	1243	1.75
20	E	1291	1243	1.75
21	E	1248	1201	0.43
21	E	1248	1201	0.43
22	E	915	881	2.84
22	E	915	881	2.84
23	E	755	727	0.28
23	E	755	727	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.085	0.125
C2	0.000	-1.085	0.125
C3	-1.085	0.000	-0.125
C4	1.085	0.000	-0.125
H5	0.000	1.423	1.167
H6	0.000	1.966	-0.524
H7	0.000	-1.423	1.167
H8	0.000	-1.966	-0.524
H9	-1.423	0.000	-1.167
H10	-1.966	0.000	0.524
H11	1.423	0.000	-1.167
H12	1.966	0.000	0.524

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1699	1.5546	1.5546	1.0954	1.0947	2.7155	3.1196	2.2069	2.2810	2.2069	2.2810
C2	2.1699		1.5546	1.5546	2.7155	3.1196	1.0954	1.0947	2.2069	2.2810	2.2069	2.2810
C3	1.5546	1.5546		2.1699	2.2069	2.2810	2.2069	2.2810	1.0954	1.0947	2.7155	3.1196
C4	1.5546	1.5546	2.1699		2.2069	2.2810	2.2069	2.2810	2.7155	3.1196	1.0954	1.0947
H5	1.0954	2.7155	2.2069	2.2069		1.7766	2.8452	3.7875	3.0816	2.5107	3.0816	2.5107
H6	1.0947	3.1196	2.2810	2.2810	1.7766		3.7875	3.9327	2.5107	2.9719	2.5107	2.9719
H7	2.7155	1.0954	2.2069	2.2069	2.8452	3.7875		1.7766	3.0816	2.5107	3.0816	2.5107
H8	3.1196	1.0947	2.2810	2.2810	3.7875	3.9327	1.7766		2.5107	2.9719	2.5107	2.9719
H9	2.2069	2.2069	1.0954	2.7155	3.0816	2.5107	3.0816	2.5107		1.7766	2.8452	3.7875
H10	2.2810	2.2810	1.0947	3.1196	2.5107	2.9719	2.5107	2.9719	1.7766		3.7875	3.9327
H11	2.2069	2.2069	2.7155	1.0954	3.0816	2.5107	3.0816	2.5107	2.8452	3.7875		1.7766
H12	2.2810	2.2810	3.1196	1.0947	2.5107	2.9719	2.5107	2.9719	3.7875	3.9327	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.517	C1	C3	H9	111.602
C1	C3	H10	117.808	C1	C4	C2	88.517
C1	C4	H11	111.602	C1	C4	H12	117.808
C2	C3	H9	111.602	C2	C3	H10	117.808
C2	C4	H11	111.602	C2	C4	H12	117.808
C3	C1	C4	88.517	C3	C1	H5	111.602
C3	C1	H6	117.808	C3	C2	C4	88.517
C3	C2	H7	111.602	C3	C2	H8	117.808
C4	C1	H5	111.602	C4	C1	H6	117.808
C4	C2	H7	111.602	C4	C2	H8	117.808
H5	C1	H6	108.422	H7	C2	H8	108.422
H9	C3	H10	108.422	H11	C4	H12	108.422

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.277
2	C	-0.277
3	C	-0.277
4	C	-0.277
5	H	0.141
6	H	0.136
7	H	0.141
8	H	0.136
9	H	0.141
10	H	0.136
11	H	0.141
12	H	0.136

<r²>	75.702
(<r²>)^1/2	8.701

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)