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	hartrees
Energy at 0K	-156.976821
Energy at 298.15K	-156.985977
HF Energy	-156.976821
Nuclear repulsion energy	126.639007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3007	0.00
2	A₁	3105	2968	0.00
3	A₁	1558	1489	0.00
4	A₁	1207	1154	0.00
5	A₁	1041	995	0.00
6	A₁	177	169	0.00
7	A₂	1309	1252	0.00
8	A₂	997	953	0.00
9	B₁	1287	1230	0.00
10	B₁	1197	1145	0.00
11	B₁	986	942	0.00
12	B₂	3178	3038	91.36
13	B₂	3095	2958	9.84
14	B₂	1533	1465	4.73
15	B₂	902	862	0.30
16	B₂	657	628	4.66
17	E	3159	3020	16.23
17	E	3159	3020	16.23
18	E	3096	2960	70.42
18	E	3096	2960	70.42
19	E	1526	1459	3.85
19	E	1526	1459	3.85
20	E	1322	1263	3.63
20	E	1322	1263	3.63
21	E	1274	1218	0.71
21	E	1274	1218	0.71
22	E	944	903	4.79
22	E	944	903	4.79
23	E	782	747	0.42
23	E	782	747	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.086	0.118
C2	0.000	-1.086	0.118
C3	-1.086	0.000	-0.118
C4	1.086	0.000	-0.118
H5	0.000	1.443	1.153
H6	0.000	1.953	-0.549
H7	0.000	-1.443	1.153
H8	0.000	-1.953	-0.549
H9	-1.443	0.000	-1.153
H10	-1.953	0.000	0.549
H11	1.443	0.000	-1.153
H12	1.953	0.000	0.549

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1728	1.5543	1.5543	1.0951	1.0934	2.7332	3.1119	2.2085	2.2763	2.2085	2.2763
C2	2.1728		1.5543	1.5543	2.7332	3.1119	1.0951	1.0934	2.2085	2.2763	2.2085	2.2763
C3	1.5543	1.5543		2.1728	2.2085	2.2763	2.2085	2.2763	1.0951	1.0934	2.7332	3.1119
C4	1.5543	1.5543	2.1728		2.2085	2.2763	2.2085	2.2763	2.7332	3.1119	1.0951	1.0934
H5	1.0951	2.7332	2.2085	2.2085		1.7765	2.8862	3.7988	3.0794	2.5027	3.0794	2.5027
H6	1.0934	3.1119	2.2763	2.2763	1.7765		3.7988	3.9066	2.5027	2.9724	2.5027	2.9724
H7	2.7332	1.0951	2.2085	2.2085	2.8862	3.7988		1.7765	3.0794	2.5027	3.0794	2.5027
H8	3.1119	1.0934	2.2763	2.2763	3.7988	3.9066	1.7765		2.5027	2.9724	2.5027	2.9724
H9	2.2085	2.2085	1.0951	2.7332	3.0794	2.5027	3.0794	2.5027		1.7765	2.8862	3.7988
H10	2.2763	2.2763	1.0934	3.1119	2.5027	2.9724	2.5027	2.9724	1.7765		3.7988	3.9066
H11	2.2085	2.2085	2.7332	1.0951	3.0794	2.5027	3.0794	2.5027	2.8862	3.7988		1.7765
H12	2.2763	2.2763	3.1119	1.0934	2.5027	2.9724	2.5027	2.9724	3.7988	3.9066	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.687	C1	C3	H9	111.763
C1	C3	H10	117.513	C1	C4	C2	88.687
C1	C4	H11	111.763	C1	C4	H12	117.513
C2	C3	H9	111.763	C2	C3	H10	117.513
C2	C4	H11	111.763	C2	C4	H12	117.513
C3	C1	C4	88.687	C3	C1	H5	111.763
C3	C1	H6	117.513	C3	C2	C4	88.687
C3	C2	H7	111.763	C3	C2	H8	117.513
C4	C1	H5	111.763	C4	C1	H6	117.513
C4	C2	H7	111.763	C4	C2	H8	117.513
H5	C1	H6	108.535	H7	C2	H8	108.535
H9	C3	H10	108.535	H11	C4	H12	108.535

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: PBE1PBE/6-31G

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	-0.327
2	C	-0.327
3	C	-0.327
4	C	-0.327
5	H	0.167
6	H	0.161
7	H	0.167
8	H	0.161
9	H	0.167
10	H	0.161
11	H	0.167
12	H	0.161

<r²>	75.289
(<r²>)^1/2	8.677

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)