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	hartrees
Energy at 0K	-157.038448
Energy at 298.15K	-157.047481
HF Energy	-157.038448
Nuclear repulsion energy	126.707983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3019	2998	0.00
2	A₁	2987	2967	0.00
3	A₁	1467	1457	0.00
4	A₁	1135	1127	0.00
5	A₁	1003	997	0.00
6	A₁	202	201	0.00
7	A₂	1211	1202	0.00
8	A₂	932	926	0.00
9	B₁	1213	1205	0.00
10	B₁	1125	1117	0.00
11	B₁	928	922	0.00
12	B₂	3049	3028	91.58
13	B₂	2983	2962	10.33
14	B₂	1439	1429	4.03
15	B₂	865	859	0.00
16	B₂	611	607	3.05
17	E	3032	3011	21.52
17	E	3032	3011	21.52
18	E	2983	2963	79.62
18	E	2983	2963	79.62
19	E	1429	1419	1.08
19	E	1429	1419	1.08
20	E	1240	1231	1.78
20	E	1240	1231	1.78
21	E	1209	1201	0.62
21	E	1209	1201	0.62
22	E	898	892	2.32
22	E	898	892	2.32
23	E	732	727	0.36
23	E	732	727	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.082	0.132
C2	0.000	-1.082	0.132
C3	-1.082	0.000	-0.132
C4	1.082	0.000	-0.132
H5	0.000	1.400	1.184
H6	0.000	1.978	-0.503
H7	0.000	-1.400	1.184
H8	0.000	-1.978	-0.503
H9	-1.400	0.000	-1.184
H10	-1.978	0.000	0.503
H11	1.400	0.000	-1.184
H12	1.978	0.000	0.503

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1635	1.5524	1.5524	1.0991	1.0980	2.6953	3.1247	2.2048	2.2846	2.2048	2.2846
C2	2.1635		1.5524	1.5524	2.6953	3.1247	1.0991	1.0980	2.2048	2.2846	2.2048	2.2846
C3	1.5524	1.5524		2.1635	2.2048	2.2846	2.2048	2.2846	1.0991	1.0980	2.6953	3.1247
C4	1.5524	1.5524	2.1635		2.2048	2.2846	2.2048	2.2846	2.6953	3.1247	1.0991	1.0980
H5	1.0991	2.6953	2.2048	2.2048		1.7828	2.7995	3.7753	3.0864	2.5171	3.0864	2.5171
H6	1.0980	3.1247	2.2846	2.2846	1.7828		3.7753	3.9558	2.5171	2.9722	2.5171	2.9722
H7	2.6953	1.0991	2.2048	2.2048	2.7995	3.7753		1.7828	3.0864	2.5171	3.0864	2.5171
H8	3.1247	1.0980	2.2846	2.2846	3.7753	3.9558	1.7828		2.5171	2.9722	2.5171	2.9722
H9	2.2048	2.2048	1.0991	2.6953	3.0864	2.5171	3.0864	2.5171		1.7828	2.7995	3.7753
H10	2.2846	2.2846	1.0980	3.1247	2.5171	2.9722	2.5171	2.9722	1.7828		3.7753	3.9558
H11	2.2048	2.2048	2.6953	1.0991	3.0864	2.5171	3.0864	2.5171	2.7995	3.7753		1.7828
H12	2.2846	2.2846	3.1247	1.0980	2.5171	2.9722	2.5171	2.9722	3.7753	3.9558	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.346	C1	C3	H9	111.361
C1	C3	H10	118.072	C1	C4	C2	88.346
C1	C4	H11	111.361	C1	C4	H12	118.072
C2	C3	H9	111.361	C2	C3	H10	118.072
C2	C4	H11	111.361	C2	C4	H12	118.072
C3	C1	C4	88.346	C3	C1	H5	111.361
C3	C1	H6	118.072	C3	C2	C4	88.346
C3	C2	H7	111.361	C3	C2	H8	118.072
C4	C1	H5	111.361	C4	C1	H6	118.072
C4	C2	H7	111.361	C4	C2	H8	118.072
H5	C1	H6	108.477	H7	C2	H8	108.477
H9	C3	H10	108.477	H11	C4	H12	108.477

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: PBEPBE/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	-0.151
2	C	-0.151
3	C	-0.151
4	C	-0.151
5	H	0.074
6	H	0.077
7	H	0.074
8	H	0.077
9	H	0.074
10	H	0.077
11	H	0.074
12	H	0.077

<r²>	75.502
(<r²>)^1/2	8.689

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)