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	hartrees
Energy at 0K	-156.132866
Energy at 298.15K	-156.141859
HF Energy	-156.132866
Nuclear repulsion energy	125.126582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	3035	0.00
2	A₁	3022	2995	0.00
3	A₁	1511	1497	0.00
4	A₁	1136	1126	0.00
5	A₁	980	971	0.00
6	A₁	175	173	0.00
7	A₂	1240	1229	0.00
8	A₂	980	971	0.00
9	B₁	1243	1232	0.00
10	B₁	1137	1127	0.00
11	B₁	909	901	0.00
12	B₂	3097	3069	65.10
13	B₂	3015	2987	7.86
14	B₂	1486	1472	5.26
15	B₂	875	867	0.34
16	B₂	620	615	4.98
17	E	3078	3050	12.98
17	E	3078	3050	12.98
18	E	3015	2987	57.08
18	E	3015	2987	57.08
19	E	1477	1464	3.22
19	E	1477	1464	3.22
20	E	1266	1254	2.82
20	E	1266	1254	2.82
21	E	1220	1209	3.92
21	E	1220	1209	3.92
22	E	878	870	3.55
22	E	878	870	3.55
23	E	733	727	0.49
23	E	733	727	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	1.422	1.182
H6	0.000	1.981	-0.536
H7	0.000	-1.422	1.182
H8	0.000	-1.981	-0.536
H9	-1.422	0.000	-1.182
H10	-1.981	0.000	0.536
H11	1.422	0.000	-1.182
H12	1.981	0.000	0.536

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.2048	1.5795	1.5795	1.1028	1.1005	2.7358	3.1538	2.2247	2.3038	2.2247	2.3038
C2	2.2048		1.5795	1.5795	2.7358	3.1538	1.1028	1.1005	2.2247	2.3038	2.2247	2.3038
C3	1.5795	1.5795		2.2048	2.2247	2.3038	2.2247	2.3038	1.1028	1.1005	2.7358	3.1538
C4	1.5795	1.5795	2.2048		2.2247	2.3038	2.2247	2.3038	2.7358	3.1538	1.1028	1.1005
H5	1.1028	2.7358	2.2247	2.2247		1.8070	2.8432	3.8118	3.1036	2.5225	3.1036	2.5225
H6	1.1005	3.1538	2.3038	2.3038	1.8070		3.8118	3.9620	2.5225	2.9997	2.5225	2.9997
H7	2.7358	1.1028	2.2247	2.2247	2.8432	3.8118		1.8070	3.1036	2.5225	3.1036	2.5225
H8	3.1538	1.1005	2.3038	2.3038	3.8118	3.9620	1.8070		2.5225	2.9997	2.5225	2.9997
H9	2.2247	2.2247	1.1028	2.7358	3.1036	2.5225	3.1036	2.5225		1.8070	2.8432	3.8118
H10	2.3038	2.3038	1.1005	3.1538	2.5225	2.9997	2.5225	2.9997	1.8070		3.8118	3.9620
H11	2.2247	2.2247	2.7358	1.1028	3.1036	2.5225	3.1036	2.5225	2.8432	3.8118		1.8070
H12	2.3038	2.3038	3.1538	1.1005	2.5225	2.9997	2.5225	2.9997	3.8118	3.9620	1.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.526	C1	C3	H9	110.826
C1	C3	H10	117.429	C1	C4	C2	88.526
C1	C4	H11	110.826	C1	C4	H12	117.429
C2	C3	H9	110.826	C2	C3	H10	117.429
C2	C4	H11	110.826	C2	C4	H12	117.429
C3	C1	C4	88.526	C3	C1	H5	110.826
C3	C1	H6	117.429	C3	C2	C4	88.526
C3	C2	H7	110.826	C3	C2	H8	117.429
C4	C1	H5	110.826	C4	C1	H6	117.429
C4	C2	H7	110.826	C4	C2	H8	117.429
H5	C1	H6	110.201	H7	C2	H8	110.201
H9	C3	H10	110.201	H11	C4	H12	110.201

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: PBEPBEultrafine/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>	76.647
(<r²>)^1/2	8.755

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)