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	hartrees
Energy at 0K	-157.246137
Energy at 298.15K	-157.255254
HF Energy	-157.246137
Nuclear repulsion energy	126.699730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2984	0.00
2	A₁	3053	2953	0.00
3	A₁	1521	1472	0.00
4	A₁	1169	1131	0.00
5	A₁	1024	991	0.00
6	A₁	209	202	0.00
7	A₂	1236	1195	0.00
8	A₂	946	915	0.00
9	B₁	1252	1211	0.00
10	B₁	1157	1119	0.00
11	B₁	949	918	0.00
12	B₂	3117	3015	127.81
13	B₂	3043	2944	12.55
14	B₂	1486	1437	3.35
15	B₂	888	859	0.08
16	B₂	621	601	1.97
17	E	3099	2998	26.35
17	E	3099	2998	26.35
18	E	3046	2946	99.59
18	E	3046	2946	99.59
19	E	1479	1430	0.21
19	E	1479	1430	0.21
20	E	1277	1235	0.90
20	E	1277	1235	0.90
21	E	1242	1201	0.29
21	E	1242	1201	0.29
22	E	918	888	1.84
22	E	918	888	1.84
23	E	744	720	0.30
23	E	744	720	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.082	0.135
C2	0.000	-1.082	0.135
C3	-1.082	0.000	-0.135
C4	1.082	0.000	-0.135
H5	0.000	1.391	1.189
H6	0.000	1.980	-0.497
H7	0.000	-1.391	1.189
H8	0.000	-1.980	-0.497
H9	-1.391	0.000	-1.189
H10	-1.980	0.000	0.497
H11	1.391	0.000	-1.189
H12	1.980	0.000	0.497

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1633	1.5532	1.5532	1.0989	1.0982	2.6883	3.1259	2.2040	2.2849	2.2040	2.2849
C2	2.1633		1.5532	1.5532	2.6883	3.1259	1.0989	1.0982	2.2040	2.2849	2.2040	2.2849
C3	1.5532	1.5532		2.1633	2.2040	2.2849	2.2040	2.2849	1.0989	1.0982	2.6883	3.1259
C4	1.5532	1.5532	2.1633		2.2040	2.2849	2.2040	2.2849	2.6883	3.1259	1.0989	1.0982
H5	1.0989	2.6883	2.2040	2.2040		1.7859	2.7826	3.7693	3.0865	2.5167	3.0865	2.5167
H6	1.0982	3.1259	2.2849	2.2849	1.7859		3.7693	3.9596	2.5167	2.9712	2.5167	2.9712
H7	2.6883	1.0989	2.2040	2.2040	2.7826	3.7693		1.7859	3.0865	2.5167	3.0865	2.5167
H8	3.1259	1.0982	2.2849	2.2849	3.7693	3.9596	1.7859		2.5167	2.9712	2.5167	2.9712
H9	2.2040	2.2040	1.0989	2.6883	3.0865	2.5167	3.0865	2.5167		1.7859	2.7826	3.7693
H10	2.2849	2.2849	1.0982	3.1259	2.5167	2.9712	2.5167	2.9712	1.7859		3.7693	3.9596
H11	2.2040	2.2040	2.6883	1.0989	3.0865	2.5167	3.0865	2.5167	2.7826	3.7693		1.7859
H12	2.2849	2.2849	3.1259	1.0982	2.5167	2.9712	2.5167	2.9712	3.7693	3.9596	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.277	C1	C3	H9	111.263
C1	C3	H10	118.019	C1	C4	C2	88.277
C1	C4	H11	111.263	C1	C4	H12	118.019
C2	C3	H9	111.263	C2	C3	H10	118.019
C2	C4	H11	111.263	C2	C4	H12	118.019
C3	C1	C4	88.277	C3	C1	H5	111.263
C3	C1	H6	118.019	C3	C2	C4	88.277
C3	C2	H7	111.263	C3	C2	H8	118.019
C4	C1	H5	111.263	C4	C1	H6	118.019
C4	C2	H7	111.263	C4	C2	H8	118.019
H5	C1	H6	108.758	H7	C2	H8	108.758
H9	C3	H10	108.758	H11	C4	H12	108.758

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: TPSSh/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	0.728
2	C	0.728
3	C	0.728
4	C	0.728
5	H	-0.376
6	H	-0.352
7	H	-0.376
8	H	-0.352
9	H	-0.376
10	H	-0.352
11	H	-0.376
12	H	-0.352

<r²>	75.429
(<r²>)^1/2	8.685

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)