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	hartrees
Energy at 0K	-157.024372
Energy at 298.15K	-157.033502
HF Energy	-157.024372
Nuclear repulsion energy	127.118176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3000	0.00
2	A₁	3081	2963	0.00
3	A₁	1497	1440	0.00
4	A₁	1165	1120	0.00
5	A₁	1052	1012	0.00
6	A₁	203	195	0.00
7	A₂	1239	1192	0.00
8	A₂	960	923	0.00
9	B₁	1257	1209	0.00
10	B₁	1165	1120	0.00
11	B₁	973	935	0.00
12	B₂	3150	3028	79.53
13	B₂	3071	2953	11.76
14	B₂	1456	1400	4.34
15	B₂	891	857	0.04
16	B₂	628	604	3.99
17	E	3134	3013	17.98
17	E	3134	3013	17.98
18	E	3074	2955	70.41
18	E	3074	2955	70.41
19	E	1450	1394	1.15
19	E	1450	1394	1.15
20	E	1288	1238	0.87
20	E	1288	1238	0.87
21	E	1245	1197	0.22
21	E	1245	1197	0.22
22	E	939	903	2.24
22	E	939	903	2.24
23	E	752	723	0.34
23	E	752	723	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.076	0.132
C2	0.000	-1.076	0.132
C3	-1.076	0.000	-0.132
C4	1.076	0.000	-0.132
H5	0.000	1.391	1.187
H6	0.000	1.977	-0.499
H7	0.000	-1.391	1.187
H8	0.000	-1.977	-0.499
H9	-1.391	0.000	-1.187
H10	-1.977	0.000	0.499
H11	1.391	0.000	-1.187
H12	1.977	0.000	0.499

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1513	1.5440	1.5440	1.1014	1.1003	2.6828	3.1173	2.1983	2.2805	2.1983	2.2805
C2	2.1513		1.5440	1.5440	2.6828	3.1173	1.1014	1.1003	2.1983	2.2805	2.1983	2.2805
C3	1.5440	1.5440		2.1513	2.1983	2.2805	2.1983	2.2805	1.1014	1.1003	2.6828	3.1173
C4	1.5440	1.5440	2.1513		2.1983	2.2805	2.1983	2.2805	2.6828	3.1173	1.1014	1.1003
H5	1.1014	2.6828	2.1983	2.1983		1.7852	2.7817	3.7665	3.0836	2.5135	3.0836	2.5135
H6	1.1003	3.1173	2.2805	2.2805	1.7852		3.7665	3.9543	2.5135	2.9687	2.5135	2.9687
H7	2.6828	1.1014	2.1983	2.1983	2.7817	3.7665		1.7852	3.0836	2.5135	3.0836	2.5135
H8	3.1173	1.1003	2.2805	2.2805	3.7665	3.9543	1.7852		2.5135	2.9687	2.5135	2.9687
H9	2.1983	2.1983	1.1014	2.6828	3.0836	2.5135	3.0836	2.5135		1.7852	2.7817	3.7665
H10	2.2805	2.2805	1.1003	3.1173	2.5135	2.9687	2.5135	2.9687	1.7852		3.7665	3.9543
H11	2.1983	2.1983	2.6828	1.1014	3.0836	2.5135	3.0836	2.5135	2.7817	3.7665		1.7852
H12	2.2805	2.2805	3.1173	1.1003	2.5135	2.9687	2.5135	2.9687	3.7665	3.9543	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.323	C1	C3	H9	111.302
C1	C3	H10	118.212	C1	C4	C2	88.323
C1	C4	H11	111.302	C1	C4	H12	118.212
C2	C3	H9	111.302	C2	C3	H10	118.212
C2	C4	H11	111.302	C2	C4	H12	118.212
C3	C1	C4	88.323	C3	C1	H5	111.302
C3	C1	H6	118.212	C3	C2	C4	88.323
C3	C2	H7	111.302	C3	C2	H8	118.212
C4	C1	H5	111.302	C4	C1	H6	118.212
C4	C2	H7	111.302	C4	C2	H8	118.212
H5	C1	H6	108.353	H7	C2	H8	108.353
H9	C3	H10	108.353	H11	C4	H12	108.353

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.068
2	C	-0.068
3	C	-0.068
4	C	-0.068
5	H	0.038
6	H	0.030
7	H	0.038
8	H	0.030
9	H	0.038
10	H	0.030
11	H	0.038
12	H	0.030

<r²>	74.848
(<r²>)^1/2	8.651

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)