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	hartrees
Energy at 0K	-156.132872
Energy at 298.15K	-156.141896
HF Energy	-156.132872
Nuclear repulsion energy	125.129064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3064	3036	0.00
2	A₁	3023	2995	0.00
3	A₁	1513	1499	0.00
4	A₁	1138	1127	0.00
5	A₁	980	971	0.00
6	A₁	191	190	0.00
7	A₂	1240	1229	0.00
8	A₂	982	973	0.00
9	B₁	1245	1234	0.00
10	B₁	1136	1126	0.00
11	B₁	909	901	0.00
12	B₂	3098	3069	65.09
13	B₂	3016	2988	7.99
14	B₂	1489	1475	5.28
15	B₂	876	868	0.36
16	B₂	625	619	4.98
17	E	3079	3051	13.02
17	E	3079	3051	13.02
18	E	3016	2988	57.09
18	E	3016	2988	57.09
19	E	1478	1465	3.18
19	E	1478	1465	3.18
20	E	1267	1255	2.80
20	E	1267	1255	2.80
21	E	1219	1208	3.92
21	E	1219	1208	3.92
22	E	879	871	3.57
22	E	879	871	3.57
23	E	736	729	0.49
23	E	736	729	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.102	0.127
C2	0.000	-1.102	0.127
C3	-1.102	0.000	-0.127
C4	1.102	0.000	-0.127
H5	0.000	1.420	1.183
H6	0.000	1.982	-0.534
H7	0.000	-1.420	1.183
H8	0.000	-1.982	-0.534
H9	-1.420	0.000	-1.183
H10	-1.982	0.000	0.534
H11	1.420	0.000	-1.183
H12	1.982	0.000	0.534

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.2046	1.5795	1.5795	1.1028	1.1005	2.7345	3.1543	2.2245	2.3041	2.2245	2.3041
C2	2.2046		1.5795	1.5795	2.7345	3.1543	1.1028	1.1005	2.2245	2.3041	2.2245	2.3041
C3	1.5795	1.5795		2.2046	2.2245	2.3041	2.2245	2.3041	1.1028	1.1005	2.7345	3.1543
C4	1.5795	1.5795	2.2046		2.2245	2.3041	2.2245	2.3041	2.7345	3.1543	1.1028	1.1005
H5	1.1028	2.7345	2.2245	2.2245		1.8070	2.8401	3.8108	3.1035	2.5229	3.1035	2.5229
H6	1.1005	3.1543	2.3041	2.3041	1.8070		3.8108	3.9637	2.5229	2.9996	2.5229	2.9996
H7	2.7345	1.1028	2.2245	2.2245	2.8401	3.8108		1.8070	3.1035	2.5229	3.1035	2.5229
H8	3.1543	1.1005	2.3041	2.3041	3.8108	3.9637	1.8070		2.5229	2.9996	2.5229	2.9996
H9	2.2245	2.2245	1.1028	2.7345	3.1035	2.5229	3.1035	2.5229		1.8070	2.8401	3.8108
H10	2.3041	2.3041	1.1005	3.1543	2.5229	2.9996	2.5229	2.9996	1.8070		3.8108	3.9637
H11	2.2245	2.2245	2.7345	1.1028	3.1035	2.5229	3.1035	2.5229	2.8401	3.8108		1.8070
H12	2.3041	2.3041	3.1543	1.1005	2.5229	2.9996	2.5229	2.9996	3.8108	3.9637	1.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.516	C1	C3	H9	110.804
C1	C3	H10	117.455	C1	C4	C2	88.516
C1	C4	H11	110.804	C1	C4	H12	117.455
C2	C3	H9	110.804	C2	C3	H10	117.455
C2	C4	H11	110.804	C2	C4	H12	117.455
C3	C1	C4	88.516	C3	C1	H5	110.804
C3	C1	H6	117.455	C3	C2	C4	88.516
C3	C2	H7	110.804	C3	C2	H8	117.455
C4	C1	H5	110.804	C4	C1	H6	117.455
C4	C2	H7	110.804	C4	C2	H8	117.455
H5	C1	H6	110.200	H7	C2	H8	110.200
H9	C3	H10	110.200	H11	C4	H12	110.200

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: PBEPBE/3-21G

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	-0.404
2	C	-0.404
3	C	-0.404
4	C	-0.404
5	H	0.208
6	H	0.196
7	H	0.208
8	H	0.196
9	H	0.208
10	H	0.196
11	H	0.208
12	H	0.196

<r²>	76.642
(<r²>)^1/2	8.755

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)