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	hartrees
Energy at 0K	-157.069114
Energy at 298.15K	-157.078263
HF Energy	-157.069114
Nuclear repulsion energy	127.601841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3105	2984	0.00
2	A₁	3071	2951	0.00
3	A₁	1516	1457	0.00
4	A₁	1175	1129	0.00
5	A₁	1042	1001	0.00
6	A₁	206	198	0.00
7	A₂	1256	1207	0.00
8	A₂	963	925	0.00
9	B₁	1258	1209	0.00
10	B₁	1171	1125	0.00
11	B₁	965	928	0.00
12	B₂	3136	3013	87.37
13	B₂	3065	2945	10.83
14	B₂	1482	1425	4.56
15	B₂	895	860	0.00
16	B₂	626	602	3.09
17	E	3119	2997	21.44
17	E	3119	2997	21.44
18	E	3066	2946	74.44
18	E	3066	2946	74.44
19	E	1475	1417	1.54
19	E	1475	1417	1.54
20	E	1290	1240	2.47
20	E	1290	1240	2.47
21	E	1253	1204	0.27
21	E	1253	1204	0.27
22	E	933	897	2.79
22	E	933	897	2.79
23	E	755	725	0.37
23	E	755	725	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.074	0.133
C2	0.000	-1.074	0.133
C3	-1.074	0.000	-0.133
C4	1.074	0.000	-0.133
H5	0.000	1.385	1.179
H6	0.000	1.966	-0.494
H7	0.000	-1.385	1.179
H8	0.000	-1.966	-0.494
H9	-1.385	0.000	-1.179
H10	-1.966	0.000	0.494
H11	1.385	0.000	-1.179
H12	1.966	0.000	0.494

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1476	1.5416	1.5416	1.0919	1.0906	2.6721	3.1041	2.1889	2.2695	2.1889	2.2695
C2	2.1476		1.5416	1.5416	2.6721	3.1041	1.0919	1.0906	2.1889	2.2695	2.1889	2.2695
C3	1.5416	1.5416		2.1476	2.1889	2.2695	2.1889	2.2695	1.0919	1.0906	2.6721	3.1041
C4	1.5416	1.5416	2.1476		2.1889	2.2695	2.1889	2.2695	2.6721	3.1041	1.0919	1.0906
H5	1.0919	2.6721	2.1889	2.1889		1.7714	2.7696	3.7457	3.0655	2.5008	3.0655	2.5008
H6	1.0906	3.1041	2.2695	2.2695	1.7714		3.7457	3.9329	2.5008	2.9513	2.5008	2.9513
H7	2.6721	1.0919	2.1889	2.1889	2.7696	3.7457		1.7714	3.0655	2.5008	3.0655	2.5008
H8	3.1041	1.0906	2.2695	2.2695	3.7457	3.9329	1.7714		2.5008	2.9513	2.5008	2.9513
H9	2.1889	2.1889	1.0919	2.6721	3.0655	2.5008	3.0655	2.5008		1.7714	2.7696	3.7457
H10	2.2695	2.2695	1.0906	3.1041	2.5008	2.9513	2.5008	2.9513	1.7714		3.7457	3.9329
H11	2.1889	2.1889	2.6721	1.0919	3.0655	2.5008	3.0655	2.5008	2.7696	3.7457		1.7714
H12	2.2695	2.2695	3.1041	1.0906	2.5008	2.9513	2.5008	2.9513	3.7457	3.9329	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.305	C1	C3	H9	111.302
C1	C3	H10	118.120	C1	C4	C2	88.305
C1	C4	H11	111.302	C1	C4	H12	118.120
C2	C3	H9	111.302	C2	C3	H10	118.120
C2	C4	H11	111.302	C2	C4	H12	118.120
C3	C1	C4	88.305	C3	C1	H5	111.302
C3	C1	H6	118.120	C3	C2	C4	88.305
C3	C2	H7	111.302	C3	C2	H8	118.120
C4	C1	H5	111.302	C4	C1	H6	118.120
C4	C2	H7	111.302	C4	C2	H8	118.120
H5	C1	H6	108.517	H7	C2	H8	108.517
H9	C3	H10	108.517	H11	C4	H12	108.517

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: PBE1PBE/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	-0.177
2	C	-0.177
3	C	-0.177
4	C	-0.177
5	H	0.087
6	H	0.090
7	H	0.087
8	H	0.090
9	H	0.087
10	H	0.090
11	H	0.087
12	H	0.090

<r²>	74.487
(<r²>)^1/2	8.631

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)