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	hartrees
Energy at 0K	-157.160033
Energy at 298.15K	-157.169161
HF Energy	-157.160033
Nuclear repulsion energy	127.079144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	2980	0.00
2	A₁	3081	2948	0.00
3	A₁	1548	1481	0.00
4	A₁	1187	1135	0.00
5	A₁	1039	994	0.00
6	A₁	204	195	0.00
7	A₂	1263	1209	0.00
8	A₂	974	931	0.00
9	B₁	1276	1221	0.00
10	B₁	1181	1130	0.00
11	B₁	968	926	0.00
12	B₂	3145	3009	100.22
13	B₂	3073	2940	9.45
14	B₂	1513	1447	3.93
15	B₂	896	857	0.01
16	B₂	636	608	3.61
17	E	3128	2993	19.50
17	E	3128	2993	19.50
18	E	3074	2941	80.15
18	E	3074	2941	80.15
19	E	1506	1441	0.40
19	E	1506	1441	0.40
20	E	1307	1250	1.22
20	E	1307	1250	1.22
21	E	1263	1209	0.35
21	E	1263	1209	0.35
22	E	937	897	2.88
22	E	937	897	2.88
23	E	762	729	0.65
23	E	762	729	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.079	0.129
C2	0.000	-1.079	0.129
C3	-1.079	0.000	-0.129
C4	1.079	0.000	-0.129
H5	0.000	1.402	1.176
H6	0.000	1.969	-0.508
H7	0.000	-1.402	1.176
H8	0.000	-1.969	-0.508
H9	-1.402	0.000	-1.176
H10	-1.969	0.000	0.508
H11	1.402	0.000	-1.176
H12	1.969	0.000	0.508

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1575	1.5474	1.5474	1.0959	1.0951	2.6931	3.1138	2.1991	2.2769	2.1991	2.2769
C2	2.1575		1.5474	1.5474	2.6931	3.1138	1.0959	1.0951	2.1991	2.2769	2.1991	2.2769
C3	1.5474	1.5474		2.1575	2.1991	2.2769	2.1991	2.2769	1.0959	1.0951	2.6931	3.1138
C4	1.5474	1.5474	2.1575		2.1991	2.2769	2.1991	2.2769	2.6931	3.1138	1.0959	1.0951
H5	1.0959	2.6931	2.1991	2.1991		1.7775	2.8049	3.7690	3.0773	2.5081	3.0773	2.5081
H6	1.0951	3.1138	2.2769	2.2769	1.7775		3.7690	3.9381	2.5081	2.9644	2.5081	2.9644
H7	2.6931	1.0959	2.1991	2.1991	2.8049	3.7690		1.7775	3.0773	2.5081	3.0773	2.5081
H8	3.1138	1.0951	2.2769	2.2769	3.7690	3.9381	1.7775		2.5081	2.9644	2.5081	2.9644
H9	2.1991	2.1991	1.0959	2.6931	3.0773	2.5081	3.0773	2.5081		1.7775	2.8049	3.7690
H10	2.2769	2.2769	1.0951	3.1138	2.5081	2.9644	2.5081	2.9644	1.7775		3.7690	3.9381
H11	2.1991	2.1991	2.6931	1.0959	3.0773	2.5081	3.0773	2.5081	2.8049	3.7690		1.7775
H12	2.2769	2.2769	3.1138	1.0951	2.5081	2.9644	2.5081	2.9644	3.7690	3.9381	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.396	C1	C3	H9	111.453
C1	C3	H10	117.990	C1	C4	C2	88.396
C1	C4	H11	111.453	C1	C4	H12	117.990
C2	C3	H9	111.453	C2	C3	H10	117.990
C2	C4	H11	111.453	C2	C4	H12	117.990
C3	C1	C4	88.396	C3	C1	H5	111.453
C3	C1	H6	117.990	C3	C2	C4	88.396
C3	C2	H7	111.453	C3	C2	H8	117.990
C4	C1	H5	111.453	C4	C1	H6	117.990
C4	C2	H7	111.453	C4	C2	H8	117.990
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: B3PW91/6-31G*

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	-0.323
2	C	-0.323
3	C	-0.323
4	C	-0.323
5	H	0.163
6	H	0.160
7	H	0.163
8	H	0.160
9	H	0.163
10	H	0.160
11	H	0.163
12	H	0.160

<r²>	74.676
(<r²>)^1/2	8.642

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)