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	hartrees
Energy at 0K	-157.232789
Energy at 298.15K	-157.241937
HF Energy	-157.232789
Nuclear repulsion energy	127.599491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	2978	0.00
2	A₁	3076	2947	0.00
3	A₁	1522	1458	0.00
4	A₁	1178	1129	0.00
5	A₁	1038	995	0.00
6	A₁	203	195	0.00
7	A₂	1260	1207	0.00
8	A₂	966	926	0.00
9	B₁	1261	1208	0.00
10	B₁	1176	1126	0.00
11	B₁	963	922	0.00
12	B₂	3139	3008	88.82
13	B₂	3069	2940	10.37
14	B₂	1489	1426	4.15
15	B₂	894	857	0.00
16	B₂	628	602	2.87
17	E	3122	2991	20.42
17	E	3122	2991	20.42
18	E	3070	2941	76.10
18	E	3070	2941	76.10
19	E	1481	1419	1.63
19	E	1481	1419	1.63
20	E	1293	1238	2.33
20	E	1293	1238	2.33
21	E	1256	1203	0.28
21	E	1256	1203	0.28
22	E	931	892	2.47
22	E	931	892	2.47
23	E	755	724	0.31
23	E	755	724	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.075	0.130
C2	0.000	-1.075	0.130
C3	-1.075	0.000	-0.130
C4	1.075	0.000	-0.130
H5	0.000	1.393	1.173
H6	0.000	1.962	-0.502
H7	0.000	-1.393	1.173
H8	0.000	-1.962	-0.502
H9	-1.393	0.000	-1.173
H10	-1.962	0.000	0.502
H11	1.393	0.000	-1.173
H12	1.962	0.000	0.502

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1497	1.5422	1.5422	1.0903	1.0891	2.6790	3.1017	2.1892	2.2677	2.1892	2.2677
C2	2.1497		1.5422	1.5422	2.6790	3.1017	1.0903	1.0891	2.1892	2.2677	2.1892	2.2677
C3	1.5422	1.5422		2.1497	2.1892	2.2677	2.1892	2.2677	1.0903	1.0891	2.6790	3.1017
C4	1.5422	1.5422	2.1497		2.1892	2.2677	2.1892	2.2677	2.6790	3.1017	1.0903	1.0891
H5	1.0903	2.6790	2.1892	2.1892		1.7689	2.7856	3.7495	3.0630	2.4977	3.0630	2.4977
H6	1.0891	3.1017	2.2677	2.2677	1.7689		3.7495	3.9236	2.4977	2.9505	2.4977	2.9505
H7	2.6790	1.0903	2.1892	2.1892	2.7856	3.7495		1.7689	3.0630	2.4977	3.0630	2.4977
H8	3.1017	1.0891	2.2677	2.2677	3.7495	3.9236	1.7689		2.4977	2.9505	2.4977	2.9505
H9	2.1892	2.1892	1.0903	2.6790	3.0630	2.4977	3.0630	2.4977		1.7689	2.7856	3.7495
H10	2.2677	2.2677	1.0891	3.1017	2.4977	2.9505	2.4977	2.9505	1.7689		3.7495	3.9236
H11	2.1892	2.1892	2.6790	1.0903	3.0630	2.4977	3.0630	2.4977	2.7856	3.7495		1.7689
H12	2.2677	2.2677	3.1017	1.0891	2.4977	2.9505	2.4977	2.9505	3.7495	3.9236	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.372	C1	C3	H9	111.377
C1	C3	H10	118.019	C1	C4	C2	88.372
C1	C4	H11	111.377	C1	C4	H12	118.019
C2	C3	H9	111.377	C2	C3	H10	118.019
C2	C4	H11	111.377	C2	C4	H12	118.019
C3	C1	C4	88.372	C3	C1	H5	111.377
C3	C1	H6	118.019	C3	C2	C4	88.372
C3	C2	H7	111.377	C3	C2	H8	118.019
C4	C1	H5	111.377	C4	C1	H6	118.019
C4	C2	H7	111.377	C4	C2	H8	118.019
H5	C1	H6	108.520	H7	C2	H8	108.520
H9	C3	H10	108.520	H11	C4	H12	108.520

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: mPW1PW91/aug-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	-0.383
2	C	-0.383
3	C	-0.383
4	C	-0.383
5	H	0.143
6	H	0.240
7	H	0.143
8	H	0.240
9	H	0.143
10	H	0.240
11	H	0.143
12	H	0.240

<r²>	74.494
(<r²>)^1/2	8.631

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)