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	hartrees
Energy at 0K	-157.166467
Energy at 298.15K	-157.175572
HF Energy	-157.166467
Nuclear repulsion energy	126.850043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2994	0.00
2	A₁	3067	2959	0.00
3	A₁	1495	1443	0.00
4	A₁	1161	1120	0.00
5	A₁	1039	1003	0.00
6	A₁	195	188	0.00
7	A₂	1238	1195	0.00
8	A₂	959	926	0.00
9	B₁	1253	1209	0.00
10	B₁	1161	1121	0.00
11	B₁	964	930	0.00
12	B₂	3133	3023	87.25
13	B₂	3056	2949	10.72
14	B₂	1455	1404	3.67
15	B₂	883	852	0.07
16	B₂	632	610	3.98
17	E	3117	3008	16.80
17	E	3117	3008	16.80
18	E	3058	2951	77.02
18	E	3058	2951	77.02
19	E	1449	1399	0.87
19	E	1449	1399	0.87
20	E	1282	1237	0.58
20	E	1282	1237	0.58
21	E	1239	1196	0.24
21	E	1239	1196	0.24
22	E	930	898	2.09
22	E	930	898	2.09
23	E	749	723	0.30
23	E	749	723	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.079	0.127
C2	0.000	-1.079	0.127
C3	-1.079	0.000	-0.127
C4	1.079	0.000	-0.127
H5	0.000	1.410	1.178
H6	0.000	1.973	-0.516
H7	0.000	-1.410	1.178
H8	0.000	-1.973	-0.516
H9	-1.410	0.000	-1.178
H10	-1.973	0.000	0.516
H11	1.410	0.000	-1.178
H12	1.973	0.000	0.516

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1589	1.5476	1.5476	1.1017	1.1008	2.7018	3.1194	2.2037	2.2822	2.2037	2.2822
C2	2.1589		1.5476	1.5476	2.7018	3.1194	1.1017	1.1008	2.2037	2.2822	2.2037	2.2822
C3	1.5476	1.5476		2.1589	2.2037	2.2822	2.2037	2.2822	1.1017	1.1008	2.7018	3.1194
C4	1.5476	1.5476	2.1589		2.2037	2.2822	2.2037	2.2822	2.7018	3.1194	1.1017	1.1008
H5	1.1017	2.7018	2.2037	2.2037		1.7852	2.8191	3.7830	3.0866	2.5137	3.0866	2.5137
H6	1.1008	3.1194	2.2822	2.2822	1.7852		3.7830	3.9459	2.5137	2.9747	2.5137	2.9747
H7	2.7018	1.1017	2.2037	2.2037	2.8191	3.7830		1.7852	3.0866	2.5137	3.0866	2.5137
H8	3.1194	1.1008	2.2822	2.2822	3.7830	3.9459	1.7852		2.5137	2.9747	2.5137	2.9747
H9	2.2037	2.2037	1.1017	2.7018	3.0866	2.5137	3.0866	2.5137		1.7852	2.8191	3.7830
H10	2.2822	2.2822	1.1008	3.1194	2.5137	2.9747	2.5137	2.9747	1.7852		3.7830	3.9459
H11	2.2037	2.2037	2.7018	1.1017	3.0866	2.5137	3.0866	2.5137	2.8191	3.7830		1.7852
H12	2.2822	2.2822	3.1194	1.1008	2.5137	2.9747	2.5137	2.9747	3.7830	3.9459	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.451	C1	C3	H9	111.460
C1	C3	H10	118.043	C1	C4	C2	88.451
C1	C4	H11	111.460	C1	C4	H12	118.043
C2	C3	H9	111.460	C2	C3	H10	118.043
C2	C4	H11	111.460	C2	C4	H12	118.043
C3	C1	C4	88.451	C3	C1	H5	111.460
C3	C1	H6	118.043	C3	C2	C4	88.451
C3	C2	H7	111.460	C3	C2	H8	118.043
C4	C1	H5	111.460	C4	C1	H6	118.043
C4	C2	H7	111.460	C4	C2	H8	118.043
H5	C1	H6	108.300	H7	C2	H8	108.300
H9	C3	H10	108.300	H11	C4	H12	108.300

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: B3PW91/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	-0.064
2	C	-0.064
3	C	-0.064
4	C	-0.064
5	H	0.036
6	H	0.028
7	H	0.036
8	H	0.028
9	H	0.036
10	H	0.028
11	H	0.036
12	H	0.028

<r²>	75.097
(<r²>)^1/2	8.666

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)