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	hartrees
Energy at 0K	-157.163964
Energy at 298.15K	-157.173015
HF Energy	-157.163964
Nuclear repulsion energy	126.779094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3032	2990	0.00
2	A₁	3003	2961	0.00
3	A₁	1491	1470	0.00
4	A₁	1153	1137	0.00
5	A₁	991	977	0.00
6	A₁	195	192	0.00
7	A₂	1230	1213	0.00
8	A₂	946	933	0.00
9	B₁	1231	1214	0.00
10	B₁	1140	1124	0.00
11	B₁	922	910	0.00
12	B₂	3065	3022	121.06
13	B₂	2996	2954	10.63
14	B₂	1464	1443	2.97
15	B₂	871	859	0.00
16	B₂	625	616	2.49
17	E	3047	3004	22.41
17	E	3047	3004	22.41
18	E	2997	2955	98.91
18	E	2997	2955	98.91
19	E	1454	1433	0.36
19	E	1454	1433	0.36
20	E	1258	1240	0.92
20	E	1258	1240	0.92
21	E	1223	1206	0.46
21	E	1223	1206	0.46
22	E	894	882	1.94
22	E	894	882	1.94
23	E	740	729	0.24
23	E	740	729	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.084	0.127
C2	0.000	-1.084	0.127
C3	-1.084	0.000	-0.127
C4	1.084	0.000	-0.127
H5	0.000	1.414	1.170
H6	0.000	1.966	-0.519
H7	0.000	-1.414	1.170
H8	0.000	-1.966	-0.519
H9	-1.414	0.000	-1.170
H10	-1.966	0.000	0.519
H11	1.414	0.000	-1.170
H12	1.966	0.000	0.519

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1671	1.5532	1.5532	1.0946	1.0936	2.7069	3.1176	2.2035	2.2792	2.2035	2.2792
C2	2.1671		1.5532	1.5532	2.7069	3.1176	1.0946	1.0936	2.2035	2.2792	2.2035	2.2792
C3	1.5532	1.5532		2.1671	2.2035	2.2792	2.2035	2.2792	1.0946	1.0936	2.7069	3.1176
C4	1.5532	1.5532	2.1671		2.2035	2.2792	2.2035	2.2792	2.7069	3.1176	1.0946	1.0936
H5	1.0946	2.7069	2.2035	2.2035		1.7769	2.8282	3.7790	3.0784	2.5082	3.0784	2.5082
H6	1.0936	3.1176	2.2792	2.2792	1.7769		3.7790	3.9330	2.5082	2.9682	2.5082	2.9682
H7	2.7069	1.0946	2.2035	2.2035	2.8282	3.7790		1.7769	3.0784	2.5082	3.0784	2.5082
H8	3.1176	1.0936	2.2792	2.2792	3.7790	3.9330	1.7769		2.5082	2.9682	2.5082	2.9682
H9	2.2035	2.2035	1.0946	2.7069	3.0784	2.5082	3.0784	2.5082		1.7769	2.8282	3.7790
H10	2.2792	2.2792	1.0936	3.1176	2.5082	2.9682	2.5082	2.9682	1.7769		3.7790	3.9330
H11	2.2035	2.2035	2.7069	1.0946	3.0784	2.5082	3.0784	2.5082	2.8282	3.7790		1.7769
H12	2.2792	2.2792	3.1176	1.0936	2.5082	2.9682	2.5082	2.9682	3.7790	3.9330	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	89.996	C1	C3	H9	114.606
C1	C3	H10	114.703	C1	C4	C2	89.996
C1	C4	H11	114.606	C1	C4	H12	114.703
C2	C3	H9	114.606	C2	C3	H10	114.703
C2	C4	H11	114.606	C2	C4	H12	114.703
C3	C1	C4	89.996	C3	C1	H5	114.606
C3	C1	H6	114.703	C3	C2	C4	89.996
C3	C2	H7	114.606	C3	C2	H8	114.703
C4	C1	H5	114.606	C4	C1	H6	114.703
C4	C2	H7	114.606	C4	C2	H8	114.703
H5	C1	H6	107.698	H7	C2	H8	107.698
H9	C3	H10	107.698	H11	C4	H12	107.698

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: B97D3/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	-0.127
2	C	-0.127
3	C	-0.127
4	C	-0.127
5	H	0.061
6	H	0.067
7	H	0.061
8	H	0.067
9	H	0.061
10	H	0.067
11	H	0.061
12	H	0.067

<r²>	75.411
(<r²>)^1/2	8.684

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)