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	hartrees
Energy at 0K	-157.283510
Energy at 298.15K	-157.292622
HF Energy	-157.283510
Nuclear repulsion energy	127.174899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3075	2968	0.00
2	A₁	3047	2941	0.00
3	A₁	1526	1473	0.00
4	A₁	1177	1136	0.00
5	A₁	1016	981	0.00
6	A₁	204	197	0.00
7	A₂	1256	1212	0.00
8	A₂	953	919	0.00
9	B₁	1259	1215	0.00
10	B₁	1163	1122	0.00
11	B₁	941	908	0.00
12	B₂	3107	2999	109.23
13	B₂	3039	2933	10.97
14	B₂	1497	1445	3.61
15	B₂	893	862	0.02
16	B₂	613	592	2.27
17	E	3089	2981	24.82
17	E	3089	2981	24.82
18	E	3040	2934	88.09
18	E	3040	2934	88.09
19	E	1488	1436	0.39
19	E	1488	1436	0.39
20	E	1287	1242	1.22
20	E	1287	1242	1.22
21	E	1251	1207	0.39
21	E	1251	1207	0.39
22	E	915	883	1.92
22	E	915	883	1.92
23	E	746	720	0.31
23	E	746	720	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.078	0.137
C2	0.000	-1.078	0.137
C3	-1.078	0.000	-0.137
C4	1.078	0.000	-0.137
H5	0.000	1.379	1.187
H6	0.000	1.975	-0.484
H7	0.000	-1.379	1.187
H8	0.000	-1.975	-0.484
H9	-1.379	0.000	-1.187
H10	-1.975	0.000	0.484
H11	1.379	0.000	-1.187
H12	1.975	0.000	0.484

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1564	1.5494	1.5494	1.0921	1.0912	2.6723	3.1161	2.1952	2.2770	2.1952	2.2770
C2	2.1564		1.5494	1.5494	2.6723	3.1161	1.0921	1.0912	2.1952	2.2770	2.1952	2.2770
C3	1.5494	1.5494		2.1564	2.1952	2.2770	2.1952	2.2770	1.0921	1.0912	2.6723	3.1161
C4	1.5494	1.5494	2.1564		2.1952	2.2770	2.1952	2.2770	2.6723	3.1161	1.0921	1.0912
H5	1.0921	2.6723	2.1952	2.1952		1.7740	2.7585	3.7477	3.0727	2.5098	3.0727	2.5098
H6	1.0912	3.1161	2.2770	2.2770	1.7740		3.7477	3.9508	2.5098	2.9564	2.5098	2.9564
H7	2.6723	1.0921	2.1952	2.1952	2.7585	3.7477		1.7740	3.0727	2.5098	3.0727	2.5098
H8	3.1161	1.0912	2.2770	2.2770	3.7477	3.9508	1.7740		2.5098	2.9564	2.5098	2.9564
H9	2.1952	2.1952	1.0921	2.6723	3.0727	2.5098	3.0727	2.5098		1.7740	2.7585	3.7477
H10	2.2770	2.2770	1.0912	3.1161	2.5098	2.9564	2.5098	2.9564	1.7740		3.7477	3.9508
H11	2.1952	2.1952	2.6723	1.0921	3.0727	2.5098	3.0727	2.5098	2.7585	3.7477		1.7740
H12	2.2770	2.2770	3.1161	1.0912	2.5098	2.9564	2.5098	2.9564	3.7477	3.9508	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.199	C1	C3	H9	111.236
C1	C3	H10	118.119	C1	C4	C2	88.199
C1	C4	H11	111.236	C1	C4	H12	118.119
C2	C3	H9	111.236	C2	C3	H10	118.119
C2	C4	H11	111.236	C2	C4	H12	118.119
C3	C1	C4	88.199	C3	C1	H5	111.236
C3	C1	H6	118.119	C3	C2	C4	88.199
C3	C2	H7	111.236	C3	C2	H8	118.119
C4	C1	H5	111.236	C4	C1	H6	118.119
C4	C2	H7	111.236	C4	C2	H8	118.119
H5	C1	H6	108.692	H7	C2	H8	108.692
H9	C3	H10	108.692	H11	C4	H12	108.692

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: TPSSh/aug-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	-0.111
2	C	-0.111
3	C	-0.111
4	C	-0.111
5	H	0.018
6	H	0.093
7	H	0.018
8	H	0.093
9	H	0.018
10	H	0.093
11	H	0.018
12	H	0.093

<r²>	74.930
(<r²>)^1/2	8.656

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)