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	hartrees
Energy at 0K	-157.022206
Energy at 298.15K	-157.031348
HF Energy	-156.834890
Nuclear repulsion energy	126.668788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	2987	0.00
2	A₁	3082	2952	0.00
3	A₁	1512	1448	0.00
4	A₁	1176	1126	0.00
5	A₁	1036	992	0.00
6	A₁	211	202	0.00
7	A₂	1251	1198	0.00
8	A₂	961	921	0.00
9	B₁	1265	1211	0.00
10	B₁	1166	1117	0.00
11	B₁	955	914	0.00
12	B₂	3149	3015	93.35
13	B₂	3071	2942	12.74
14	B₂	1474	1411	3.64
15	B₂	900	862	0.00
16	B₂	631	604	2.87
17	E	3132	3000	19.87
17	E	3132	3000	19.87
18	E	3074	2944	73.87
18	E	3074	2944	73.87
19	E	1468	1406	0.39
19	E	1468	1406	0.39
20	E	1293	1238	0.27
20	E	1293	1238	0.27
21	E	1249	1197	0.23
21	E	1249	1197	0.23
22	E	925	886	1.77
22	E	925	886	1.77
23	E	755	723	0.26
23	E	755	723	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.081	0.136
C2	0.000	-1.081	0.136
C3	-1.081	0.000	-0.136
C4	1.081	0.000	-0.136
H5	0.000	1.386	1.194
H6	0.000	1.985	-0.490
H7	0.000	-1.386	1.194
H8	0.000	-1.985	-0.490
H9	-1.386	0.000	-1.194
H10	-1.985	0.000	0.490
H11	1.386	0.000	-1.194
H12	1.985	0.000	0.490

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1617	1.5526	1.5526	1.1012	1.1001	2.6839	3.1294	2.2042	2.2879	2.2042	2.2879
C2	2.1617		1.5526	1.5526	2.6839	3.1294	1.1012	1.1001	2.2042	2.2879	2.2042	2.2879
C3	1.5526	1.5526		2.1617	2.2042	2.2879	2.2042	2.2879	1.1012	1.1001	2.6839	3.1294
C4	1.5526	1.5526	2.1617		2.2042	2.2879	2.2042	2.2879	2.6839	3.1294	1.1012	1.1001
H5	1.1012	2.6839	2.2042	2.2042		1.7880	2.7714	3.7684	3.0897	2.5213	3.0897	2.5213
H6	1.1001	3.1294	2.2879	2.2879	1.7880		3.7684	3.9704	2.5213	2.9738	2.5213	2.9738
H7	2.6839	1.1012	2.2042	2.2042	2.7714	3.7684		1.7880	3.0897	2.5213	3.0897	2.5213
H8	3.1294	1.1001	2.2879	2.2879	3.7684	3.9704	1.7880		2.5213	2.9738	2.5213	2.9738
H9	2.2042	2.2042	1.1012	2.6839	3.0897	2.5213	3.0897	2.5213		1.7880	2.7714	3.7684
H10	2.2879	2.2879	1.1001	3.1294	2.5213	2.9738	2.5213	2.9738	1.7880		3.7684	3.9704
H11	2.2042	2.2042	2.6839	1.1012	3.0897	2.5213	3.0897	2.5213	2.7714	3.7684		1.7880
H12	2.2879	2.2879	3.1294	1.1001	2.5213	2.9738	2.5213	2.9738	3.7684	3.9704	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.237	C1	C3	H9	111.178
C1	C3	H10	118.191	C1	C4	C2	88.237
C1	C4	H11	111.178	C1	C4	H12	118.191
C2	C3	H9	111.178	C2	C3	H10	118.191
C2	C4	H11	111.178	C2	C4	H12	118.191
C3	C1	C4	88.237	C3	C1	H5	111.178
C3	C1	H6	118.191	C3	C2	C4	88.237
C3	C2	H7	111.178	C3	C2	H8	118.191
C4	C1	H5	111.178	C4	C1	H6	118.191
C4	C2	H7	111.178	C4	C2	H8	118.191
H5	C1	H6	108.635	H7	C2	H8	108.635
H9	C3	H10	108.635	H11	C4	H12	108.635

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: B2PLYP/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	-0.033
2	C	-0.033
3	C	-0.033
4	C	-0.033
5	H	0.020
6	H	0.013
7	H	0.020
8	H	0.013
9	H	0.020
10	H	0.013
11	H	0.020
12	H	0.013

<r²>	75.492
(<r²>)^1/2	8.689

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)