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	hartrees
Energy at 0K	-156.988856
Energy at 298.15K	-156.997867
HF Energy	-156.988856
Nuclear repulsion energy	126.197400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3025	3007	0.00
2	A₁	2989	2972	0.00
3	A₁	1445	1437	0.00
4	A₁	1125	1118	0.00
5	A₁	1015	1009	0.00
6	A₁	196	195	0.00
7	A₂	1196	1189	0.00
8	A₂	930	924	0.00
9	B₁	1212	1205	0.00
10	B₁	1119	1113	0.00
11	B₁	939	933	0.00
12	B₂	3055	3038	86.23
13	B₂	2980	2963	10.91
14	B₂	1409	1401	3.48
15	B₂	859	854	0.06
16	B₂	613	610	4.00
17	E	3039	3022	17.81
17	E	3039	3022	17.81
18	E	2982	2965	76.67
18	E	2982	2965	76.67
19	E	1400	1392	0.53
19	E	1400	1392	0.53
20	E	1237	1230	0.31
20	E	1237	1230	0.31
21	E	1201	1194	0.36
21	E	1201	1194	0.36
22	E	906	901	1.64
22	E	906	901	1.64
23	E	730	725	0.34
23	E	730	725	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.084	0.131
C2	0.000	-1.084	0.131
C3	-1.084	0.000	-0.131
C4	1.084	0.000	-0.131
H5	0.000	1.408	1.192
H6	0.000	1.989	-0.509
H7	0.000	-1.408	1.192
H8	0.000	-1.989	-0.509
H9	-1.408	0.000	-1.192
H10	-1.989	0.000	0.509
H11	1.408	0.000	-1.192
H12	1.989	0.000	0.509

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1673	1.5547	1.5547	1.1096	1.1087	2.7080	3.1384	2.2151	2.2963	2.2151	2.2963
C2	2.1673		1.5547	1.5547	2.7080	3.1384	1.1096	1.1087	2.2151	2.2963	2.2151	2.2963
C3	1.5547	1.5547		2.1673	2.2151	2.2963	2.2151	2.2963	1.1096	1.1087	2.7080	3.1384
C4	1.5547	1.5547	2.1673		2.2151	2.2963	2.2151	2.2963	2.7080	3.1384	1.1096	1.1087
H5	1.1096	2.7080	2.2151	2.2151		1.7980	2.8154	3.7989	3.1062	2.5305	3.1062	2.5305
H6	1.1087	3.1384	2.2963	2.2963	1.7980		3.7989	3.9776	2.5305	2.9914	2.5305	2.9914
H7	2.7080	1.1096	2.2151	2.2151	2.8154	3.7989		1.7980	3.1062	2.5305	3.1062	2.5305
H8	3.1384	1.1087	2.2963	2.2963	3.7989	3.9776	1.7980		2.5305	2.9914	2.5305	2.9914
H9	2.2151	2.2151	1.1096	2.7080	3.1062	2.5305	3.1062	2.5305		1.7980	2.8154	3.7989
H10	2.2963	2.2963	1.1087	3.1384	2.5305	2.9914	2.5305	2.9914	1.7980		3.7989	3.9776
H11	2.2151	2.2151	2.7080	1.1096	3.1062	2.5305	3.1062	2.5305	2.8154	3.7989		1.7980
H12	2.2963	2.2963	3.1384	1.1087	2.5305	2.9914	2.5305	2.9914	3.7989	3.9776	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.374	C1	C3	H9	111.386
C1	C3	H10	118.150	C1	C4	C2	88.374
C1	C4	H11	111.386	C1	C4	H12	118.150
C2	C3	H9	111.386	C2	C3	H10	118.150
C2	C4	H11	111.386	C2	C4	H12	118.150
C3	C1	C4	88.374	C3	C1	H5	111.386
C3	C1	H6	118.150	C3	C2	C4	88.374
C3	C2	H7	111.386	C3	C2	H8	118.150
C4	C1	H5	111.386	C4	C1	H6	118.150
C4	C2	H7	111.386	C4	C2	H8	118.150
H5	C1	H6	108.292	H7	C2	H8	108.292
H9	C3	H10	108.292	H11	C4	H12	108.292

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: PBEPBE/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	-0.038
2	C	-0.038
3	C	-0.038
4	C	-0.038
5	H	0.024
6	H	0.014
7	H	0.024
8	H	0.014
9	H	0.024
10	H	0.014
11	H	0.024
12	H	0.014

<r²>	75.834
(<r²>)^1/2	8.708

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)