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	hartrees
Energy at 0K	-157.213726
Energy at 298.15K	-157.222855
HF Energy	-157.213726
Nuclear repulsion energy	127.384693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	2973	0.00
2	A₁	3060	2943	0.00
3	A₁	1516	1458	0.00
4	A₁	1172	1127	0.00
5	A₁	1029	990	0.00
6	A₁	200	193	0.00
7	A₂	1255	1207	0.00
8	A₂	963	926	0.00
9	B₁	1255	1207	0.00
10	B₁	1169	1124	0.00
11	B₁	956	919	0.00
12	B₂	3123	3003	93.01
13	B₂	3054	2936	9.57
14	B₂	1484	1427	3.92
15	B₂	889	854	0.01
16	B₂	630	606	3.00
17	E	3105	2986	19.59
17	E	3105	2986	19.59
18	E	3055	2938	79.44
18	E	3055	2938	79.44
19	E	1476	1419	1.27
19	E	1476	1419	1.27
20	E	1286	1237	2.00
20	E	1286	1237	2.00
21	E	1249	1201	0.30
21	E	1249	1201	0.30
22	E	925	889	2.60
22	E	925	889	2.60
23	E	753	724	0.32
23	E	753	724	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.077	0.128
C2	0.000	-1.077	0.128
C3	-1.077	0.000	-0.128
C4	1.077	0.000	-0.128
H5	0.000	1.403	1.169
H6	0.000	1.962	-0.510
H7	0.000	-1.403	1.169
H8	0.000	-1.962	-0.510
H9	-1.403	0.000	-1.169
H10	-1.962	0.000	0.510
H11	1.403	0.000	-1.169
H12	1.962	0.000	0.510

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1544	1.5447	1.5447	1.0915	1.0904	2.6900	3.1050	2.1935	2.2704	2.1935	2.2704
C2	2.1544		1.5447	1.5447	2.6900	3.1050	1.0915	1.0904	2.1935	2.2704	2.1935	2.2704
C3	1.5447	1.5447		2.1544	2.1935	2.2704	2.1935	2.2704	1.0915	1.0904	2.6900	3.1050
C4	1.5447	1.5447	2.1544		2.1935	2.2704	2.1935	2.2704	2.6900	3.1050	1.0915	1.0904
H5	1.0915	2.6900	2.1935	2.1935		1.7700	2.8059	3.7605	3.0671	2.5002	3.0671	2.5002
H6	1.0904	3.1050	2.2704	2.2704	1.7700		3.7605	3.9232	2.5002	2.9558	2.5002	2.9558
H7	2.6900	1.0915	2.1935	2.1935	2.8059	3.7605		1.7700	3.0671	2.5002	3.0671	2.5002
H8	3.1050	1.0904	2.2704	2.2704	3.7605	3.9232	1.7700		2.5002	2.9558	2.5002	2.9558
H9	2.1935	2.1935	1.0915	2.6900	3.0671	2.5002	3.0671	2.5002		1.7700	2.8059	3.7605
H10	2.2704	2.2704	1.0904	3.1050	2.5002	2.9558	2.5002	2.9558	1.7700		3.7605	3.9232
H11	2.1935	2.1935	2.6900	1.0915	3.0671	2.5002	3.0671	2.5002	2.8059	3.7605		1.7700
H12	2.2704	2.2704	3.1050	1.0904	2.5002	2.9558	2.5002	2.9558	3.7605	3.9232	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.433	C1	C3	H9	111.466
C1	C3	H10	117.962	C1	C4	C2	88.433
C1	C4	H11	111.466	C1	C4	H12	117.962
C2	C3	H9	111.466	C2	C3	H10	117.962
C2	C4	H11	111.466	C2	C4	H12	117.962
C3	C1	C4	88.433	C3	C1	H5	111.466
C3	C1	H6	117.962	C3	C2	C4	88.433
C3	C2	H7	111.466	C3	C2	H8	117.962
C4	C1	H5	111.466	C4	C1	H6	117.962
C4	C2	H7	111.466	C4	C2	H8	117.962
H5	C1	H6	108.436	H7	C2	H8	108.436
H9	C3	H10	108.436	H11	C4	H12	108.436

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: B3PW91/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	-0.161
2	C	-0.161
3	C	-0.161
4	C	-0.161
5	H	0.079
6	H	0.081
7	H	0.079
8	H	0.081
9	H	0.079
10	H	0.081
11	H	0.079
12	H	0.081

<r²>	74.690
(<r²>)^1/2	8.642

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)