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	hartrees
Energy at 0K	-157.035376
Energy at 298.15K	-157.044503
HF Energy	-157.035376
Nuclear repulsion energy	127.112482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3117	2998	0.00
2	A₁	3078	2960	0.00
3	A₁	1497	1440	0.00
4	A₁	1165	1120	0.00
5	A₁	1050	1010	0.00
6	A₁	202	194	0.00
7	A₂	1240	1193	0.00
8	A₂	960	923	0.00
9	B₁	1257	1209	0.00
10	B₁	1164	1120	0.00
11	B₁	971	934	0.00
12	B₂	3146	3026	83.30
13	B₂	3068	2951	12.25
14	B₂	1456	1400	4.24
15	B₂	891	857	0.03
16	B₂	628	604	3.85
17	E	3130	3011	18.90
17	E	3130	3011	18.90
18	E	3070	2953	72.26
18	E	3070	2953	72.26
19	E	1450	1395	1.03
19	E	1450	1395	1.03
20	E	1287	1238	0.77
20	E	1287	1238	0.77
21	E	1244	1197	0.23
21	E	1244	1197	0.23
22	E	937	902	2.15
22	E	937	902	2.15
23	E	751	723	0.33
23	E	751	723	0.33

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		2.1514	1.5441	1.5441	1.1014	1.1003	2.6830	3.1174	2.1984	2.2806	2.1984	2.2806
C2	2.1514		1.5441	1.5441	2.6830	3.1174	1.1014	1.1003	2.1984	2.2806	2.1984	2.2806
C3	1.5441	1.5441		2.1514	2.1984	2.2806	2.1984	2.2806	1.1014	1.1003	2.6830	3.1174
C4	1.5441	1.5441	2.1514		2.1984	2.2806	2.1984	2.2806	2.6830	3.1174	1.1014	1.1003
H5	1.1014	2.6830	2.1984	2.1984		1.7852	2.7820	3.7667	3.0838	2.5137	3.0838	2.5137
H6	1.1003	3.1174	2.2806	2.2806	1.7852		3.7667	3.9544	2.5137	2.9688	2.5137	2.9688
H7	2.6830	1.1014	2.1984	2.1984	2.7820	3.7667		1.7852	3.0838	2.5137	3.0838	2.5137
H8	3.1174	1.1003	2.2806	2.2806	3.7667	3.9544	1.7852		2.5137	2.9688	2.5137	2.9688
H9	2.1984	2.1984	1.1014	2.6830	3.0838	2.5137	3.0838	2.5137		1.7852	2.7820	3.7667
H10	2.2806	2.2806	1.1003	3.1174	2.5137	2.9688	2.5137	2.9688	1.7852		3.7667	3.9544
H11	2.1984	2.1984	2.6830	1.1014	3.0838	2.5137	3.0838	2.5137	2.7820	3.7667		1.7852
H12	2.2806	2.2806	3.1174	1.1003	2.5137	2.9688	2.5137	2.9688	3.7667	3.9544	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.323	C1	C3	H9	111.306
C1	C3	H10	118.211	C1	C4	C2	88.323
C1	C4	H11	111.306	C1	C4	H12	118.211
C2	C3	H9	111.306	C2	C3	H10	118.211
C2	C4	H11	111.306	C2	C4	H12	118.211
C3	C1	C4	88.323	C3	C1	H5	111.306
C3	C1	H6	118.211	C3	C2	C4	88.323
C3	C2	H7	111.306	C3	C2	H8	118.211
C4	C1	H5	111.306	C4	C1	H6	118.211
C4	C2	H7	111.306	C4	C2	H8	118.211
H5	C1	H6	108.350	H7	C2	H8	108.350
H9	C3	H10	108.350	H11	C4	H12	108.350

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: HSEh1PBE/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	-0.065
2	C	-0.065
3	C	-0.065
4	C	-0.065
5	H	0.037
6	H	0.028
7	H	0.037
8	H	0.028
9	H	0.037
10	H	0.028
11	H	0.037
12	H	0.028

<r²>	74.864
(<r²>)^1/2	8.652

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)