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	hartrees
Energy at 0K	-156.995681
Energy at 298.15K	-157.004698
HF Energy	-156.995681
Nuclear repulsion energy	126.451180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3034	3003	0.00
2	A₁	2998	2967	0.00
3	A₁	1467	1452	0.00
4	A₁	1136	1124	0.00
5	A₁	1011	1001	0.00
6	A₁	201	199	0.00
7	A₂	1204	1192	0.00
8	A₂	931	921	0.00
9	B₁	1219	1206	0.00
10	B₁	1126	1114	0.00
11	B₁	935	926	0.00
12	B₂	3065	3033	82.22
13	B₂	2992	2961	9.76
14	B₂	1439	1424	3.37
15	B₂	867	858	0.00
16	B₂	609	603	3.41
17	E	3048	3017	18.62
17	E	3048	3017	18.62
18	E	2992	2961	74.18
18	E	2992	2961	74.18
19	E	1428	1413	0.14
19	E	1428	1413	0.14
20	E	1244	1231	0.37
20	E	1244	1231	0.37
21	E	1213	1200	0.34
21	E	1213	1200	0.34
22	E	906	896	1.73
22	E	906	896	1.73
23	E	730	723	0.55
23	E	730	723	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.083	0.133
C2	0.000	-1.083	0.133
C3	-1.083	0.000	-0.133
C4	1.083	0.000	-0.133
H5	0.000	1.399	1.189
H6	0.000	1.985	-0.499
H7	0.000	-1.399	1.189
H8	0.000	-1.985	-0.499
H9	-1.399	0.000	-1.189
H10	-1.985	0.000	0.499
H11	1.399	0.000	-1.189
H12	1.985	0.000	0.499

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1668	1.5551	1.5551	1.1023	1.1008	2.6979	3.1327	2.2091	2.2907	2.2091	2.2907
C2	2.1668		1.5551	1.5551	2.6979	3.1327	1.1023	1.1008	2.2091	2.2907	2.2091	2.2907
C3	1.5551	1.5551		2.1668	2.2091	2.2907	2.2091	2.2907	1.1023	1.1008	2.6979	3.1327
C4	1.5551	1.5551	2.1668		2.2091	2.2907	2.2091	2.2907	2.6979	3.1327	1.1023	1.1008
H5	1.1023	2.6979	2.2091	2.2091		1.7865	2.7985	3.7817	3.0940	2.5249	3.0940	2.5249
H6	1.1008	3.1327	2.2907	2.2907	1.7865		3.7817	3.9699	2.5249	2.9790	2.5249	2.9790
H7	2.6979	1.1023	2.2091	2.2091	2.7985	3.7817		1.7865	3.0940	2.5249	3.0940	2.5249
H8	3.1327	1.1008	2.2907	2.2907	3.7817	3.9699	1.7865		2.5249	2.9790	2.5249	2.9790
H9	2.2091	2.2091	1.1023	2.6979	3.0940	2.5249	3.0940	2.5249		1.7865	2.7985	3.7817
H10	2.2907	2.2907	1.1008	3.1327	2.5249	2.9790	2.5249	2.9790	1.7865		3.7817	3.9699
H11	2.2091	2.2091	2.6979	1.1023	3.0940	2.5249	3.0940	2.5249	2.7985	3.7817		1.7865
H12	2.2907	2.2907	3.1327	1.1008	2.5249	2.9790	2.5249	2.9790	3.7817	3.9699	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.319	C1	C3	H9	111.327
C1	C3	H10	118.181	C1	C4	C2	88.319
C1	C4	H11	111.327	C1	C4	H12	118.181
C2	C3	H9	111.327	C2	C3	H10	118.181
C2	C4	H11	111.327	C2	C4	H12	118.181
C3	C1	C4	88.319	C3	C1	H5	111.327
C3	C1	H6	118.181	C3	C2	C4	88.319
C3	C2	H7	111.327	C3	C2	H8	118.181
C4	C1	H5	111.327	C4	C1	H6	118.181
C4	C2	H7	111.327	C4	C2	H8	118.181
H5	C1	H6	108.369	H7	C2	H8	108.369
H9	C3	H10	108.369	H11	C4	H12	108.369

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.215
2	C	-0.215
3	C	-0.215
4	C	-0.215
5	H	0.111
6	H	0.104
7	H	0.111
8	H	0.104
9	H	0.111
10	H	0.104
11	H	0.111
12	H	0.104

<r²>	75.321
(<r²>)^1/2	8.679

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)