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	hartrees
Energy at 0K	-157.108768
Energy at 298.15K	-157.117931
HF Energy	-156.883441
Nuclear repulsion energy	127.326252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3111	2985	0.00
2	A₁	3077	2952	0.00
3	A₁	1534	1472	0.00
4	A₁	1186	1138	0.00
5	A₁	1025	983	0.00
6	A₁	213	205	0.00
7	A₂	1268	1217	0.00
8	A₂	967	928	0.00
9	B₁	1267	1215	0.00
10	B₁	1175	1127	0.00
11	B₁	947	908	0.00
12	B₂	3141	3013	94.27
13	B₂	3071	2946	12.03
14	B₂	1503	1442	3.89
15	B₂	903	867	0.01
16	B₂	632	607	2.25
17	E	3124	2997	22.70
17	E	3124	2997	22.70
18	E	3072	2947	75.09
18	E	3072	2947	75.09
19	E	1495	1434	0.77
19	E	1495	1434	0.77
20	E	1296	1243	1.47
20	E	1296	1243	1.47
21	E	1259	1208	0.35
21	E	1259	1208	0.35
22	E	920	883	2.47
22	E	920	883	2.47
23	E	760	729	0.24
23	E	760	729	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.097	0.008
C2	0.000	-1.097	0.008
C3	-1.097	0.000	-0.008
C4	1.097	0.000	-0.008
H5	0.000	1.725	0.897
H6	0.000	1.752	-0.861
H7	0.000	-1.725	0.897
H8	0.000	-1.752	-0.861
H9	-1.725	0.000	-0.897
H10	-1.752	0.000	0.861
H11	1.725	0.000	-0.897
H12	1.752	0.000	0.861

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1942	1.5516	1.5516	1.0882	1.0879	2.9585	2.9783	2.2353	2.2360	2.2353	2.2360
C2	2.1942		1.5516	1.5516	2.9585	2.9783	1.0882	1.0879	2.2353	2.2360	2.2353	2.2360
C3	1.5516	1.5516		2.1942	2.2353	2.2360	2.2353	2.2360	1.0882	1.0879	2.9585	2.9783
C4	1.5516	1.5516	2.1942		2.2353	2.2360	2.2353	2.2360	2.9585	2.9783	1.0882	1.0879
H5	1.0882	2.9585	2.2353	2.2353		1.7582	3.4493	3.8955	3.0276	2.4584	3.0276	2.4584
H6	1.0879	2.9783	2.2360	2.2360	1.7582		3.8955	3.5031	2.4584	3.0170	2.4584	3.0170
H7	2.9585	1.0882	2.2353	2.2353	3.4493	3.8955		1.7582	3.0276	2.4584	3.0276	2.4584
H8	2.9783	1.0879	2.2360	2.2360	3.8955	3.5031	1.7582		2.4584	3.0170	2.4584	3.0170
H9	2.2353	2.2353	1.0882	2.9585	3.0276	2.4584	3.0276	2.4584		1.7582	3.4493	3.8955
H10	2.2360	2.2360	1.0879	2.9783	2.4584	3.0170	2.4584	3.0170	1.7582		3.8955	3.5031
H11	2.2353	2.2353	2.9585	1.0882	3.0276	2.4584	3.0276	2.4584	3.4493	3.8955		1.7582
H12	2.2360	2.2360	2.9783	1.0879	2.4584	3.0170	2.4584	3.0170	3.8955	3.5031	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	89.994	C1	C3	H9	114.586
C1	C3	H10	114.661	C1	C4	C2	89.994
C1	C4	H11	114.586	C1	C4	H12	114.661
C2	C3	H9	114.586	C2	C3	H10	114.661
C2	C4	H11	114.586	C2	C4	H12	114.661
C3	C1	C4	89.994	C3	C1	H5	114.586
C3	C1	H6	114.661	C3	C2	C4	89.994
C3	C2	H7	114.586	C3	C2	H8	114.661
C4	C1	H5	114.586	C4	C1	H6	114.661
C4	C2	H7	114.586	C4	C2	H8	114.661
H5	C1	H6	107.797	H7	C2	H8	107.797
H9	C3	H10	107.797	H11	C4	H12	107.797

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: B2PLYP/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	-0.190
2	C	-0.190
3	C	-0.190
4	C	-0.190
5	H	0.092
6	H	0.098
7	H	0.092
8	H	0.098
9	H	0.092
10	H	0.098
11	H	0.092
12	H	0.098

<r²>	74.892
(<r²>)^1/2	8.654

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)