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	hartrees
Energy at 0K	-157.000607
Energy at 298.15K	-157.009618
HF Energy	-157.000607
Nuclear repulsion energy	126.203009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3031	3012	0.00
2	A₁	2995	2977	0.00
3	A₁	1458	1449	0.00
4	A₁	1125	1118	0.00
5	A₁	1011	1005	0.00
6	A₁	195	193	0.00
7	A₂	1189	1181	0.00
8	A₂	923	917	0.00
9	B₁	1204	1197	0.00
10	B₁	1122	1115	0.00
11	B₁	935	929	0.00
12	B₂	3062	3044	97.06
13	B₂	2988	2969	10.84
14	B₂	1422	1414	3.83
15	B₂	858	852	0.00
16	B₂	614	610	2.58
17	E	3046	3027	19.81
17	E	3046	3027	19.81
18	E	2989	2971	85.83
18	E	2989	2971	85.83
19	E	1415	1406	1.24
19	E	1415	1406	1.24
20	E	1228	1220	1.81
20	E	1228	1220	1.81
21	E	1200	1193	0.55
21	E	1200	1193	0.55
22	E	900	894	2.07
22	E	900	894	2.07
23	E	727	723	0.30
23	E	727	723	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.086	0.129
C2	0.000	-1.086	0.129
C3	-1.086	0.000	-0.129
C4	1.086	0.000	-0.129
H5	0.000	1.415	1.185
H6	0.000	1.982	-0.518
H7	0.000	-1.415	1.185
H8	0.000	-1.982	-0.518
H9	-1.415	0.000	-1.185
H10	-1.982	0.000	0.518
H11	1.415	0.000	-1.185
H12	1.982	0.000	0.518

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1710	1.5565	1.5565	1.1061	1.1053	2.7139	3.1347	2.2144	2.2929	2.2144	2.2929
C2	2.1710		1.5565	1.5565	2.7139	3.1347	1.1061	1.1053	2.2144	2.2929	2.2144	2.2929
C3	1.5565	1.5565		2.1710	2.2144	2.2929	2.2144	2.2929	1.1061	1.1053	2.7139	3.1347
C4	1.5565	1.5565	2.1710		2.2144	2.2929	2.2144	2.2929	2.7139	3.1347	1.1061	1.1053
H5	1.1061	2.7139	2.2144	2.2144		1.7950	2.8291	3.7993	3.1008	2.5242	3.1008	2.5242
H6	1.1053	3.1347	2.2929	2.2929	1.7950		3.7993	3.9634	2.5242	2.9882	2.5242	2.9882
H7	2.7139	1.1061	2.2144	2.2144	2.8291	3.7993		1.7950	3.1008	2.5242	3.1008	2.5242
H8	3.1347	1.1053	2.2929	2.2929	3.7993	3.9634	1.7950		2.5242	2.9882	2.5242	2.9882
H9	2.2144	2.2144	1.1061	2.7139	3.1008	2.5242	3.1008	2.5242		1.7950	2.8291	3.7993
H10	2.2929	2.2929	1.1053	3.1347	2.5242	2.9882	2.5242	2.9882	1.7950		3.7993	3.9634
H11	2.2144	2.2144	2.7139	1.1061	3.1008	2.5242	3.1008	2.5242	2.8291	3.7993		1.7950
H12	2.2929	2.2929	3.1347	1.1053	2.5242	2.9882	2.5242	2.9882	3.7993	3.9634	1.7950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.437	C1	C3	H9	111.417
C1	C3	H10	117.953	C1	C4	C2	88.437
C1	C4	H11	111.417	C1	C4	H12	117.953
C2	C3	H9	111.417	C2	C3	H10	117.953
C2	C4	H11	111.417	C2	C4	H12	117.953
C3	C1	C4	88.437	C3	C1	H5	111.417
C3	C1	H6	117.953	C3	C2	C4	88.437
C3	C2	H7	111.417	C3	C2	H8	117.953
C4	C1	H5	111.417	C4	C1	H6	117.953
C4	C2	H7	111.417	C4	C2	H8	117.953
H5	C1	H6	108.522	H7	C2	H8	108.522
H9	C3	H10	108.522	H11	C4	H12	108.522

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: PBEPBEultrafine/aug-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	0.940
2	C	0.940
3	C	0.940
4	C	0.940
5	H	-0.477
6	H	-0.464
7	H	-0.477
8	H	-0.464
9	H	-0.477
10	H	-0.464
11	H	-0.477
12	H	-0.464

<r²>	76.106
(<r²>)^1/2	8.724

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)