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	hartrees
Energy at 0K	-157.213150
Energy at 298.15K	-157.222244
HF Energy	-157.213150
Nuclear repulsion energy	126.689774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3098	2968	0.00
2	A₁	3070	2941	0.00
3	A₁	1550	1485	0.00
4	A₁	1190	1140	0.00
5	A₁	1023	980	0.00
6	A₁	188	180	0.00
7	A₂	1270	1216	0.00
8	A₂	971	930	0.00
9	B₁	1277	1223	0.00
10	B₁	1183	1133	0.00
11	B₁	952	912	0.00
12	B₂	3129	2997	112.70
13	B₂	3062	2934	8.97
14	B₂	1518	1454	2.90
15	B₂	892	854	0.00
16	B₂	641	614	2.99
17	E	3112	2981	19.74
17	E	3112	2981	19.74
18	E	3063	2934	82.93
18	E	3063	2934	82.93
19	E	1512	1448	0.08
19	E	1512	1448	0.08
20	E	1308	1253	0.31
20	E	1308	1253	0.31
21	E	1263	1210	0.25
21	E	1263	1210	0.25
22	E	924	885	2.09
22	E	924	885	2.09
23	E	760	728	0.46
23	E	760	728	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.084	0.125
C2	0.000	-1.084	0.125
C3	-1.084	0.000	-0.125
C4	1.084	0.000	-0.125
H5	0.000	1.423	1.167
H6	0.000	1.966	-0.525
H7	0.000	-1.423	1.167
H8	0.000	-1.966	-0.525
H9	-1.423	0.000	-1.167
H10	-1.966	0.000	0.525
H11	1.423	0.000	-1.167
H12	1.966	0.000	0.525

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1685	1.5535	1.5535	1.0957	1.0950	2.7150	3.1184	2.2063	2.2803	2.2063	2.2803
C2	2.1685		1.5535	1.5535	2.7150	3.1184	1.0957	1.0950	2.2063	2.2803	2.2063	2.2803
C3	1.5535	1.5535		2.1685	2.2063	2.2803	2.2063	2.2803	1.0957	1.0950	2.7150	3.1184
C4	1.5535	1.5535	2.1685		2.2063	2.2803	2.2063	2.2803	2.7150	3.1184	1.0957	1.0950
H5	1.0957	2.7150	2.2063	2.2063		1.7767	2.8456	3.7874	3.0813	2.5100	3.0813	2.5100
H6	1.0950	3.1184	2.2803	2.2803	1.7767		3.7874	3.9314	2.5100	2.9716	2.5100	2.9716
H7	2.7150	1.0957	2.2063	2.2063	2.8456	3.7874		1.7767	3.0813	2.5100	3.0813	2.5100
H8	3.1184	1.0950	2.2803	2.2803	3.7874	3.9314	1.7767		2.5100	2.9716	2.5100	2.9716
H9	2.2063	2.2063	1.0957	2.7150	3.0813	2.5100	3.0813	2.5100		1.7767	2.8456	3.7874
H10	2.2803	2.2803	1.0950	3.1184	2.5100	2.9716	2.5100	2.9716	1.7767		3.7874	3.9314
H11	2.2063	2.2063	2.7150	1.0957	3.0813	2.5100	3.0813	2.5100	2.8456	3.7874		1.7767
H12	2.2803	2.2803	3.1184	1.0950	2.5100	2.9716	2.5100	2.9716	3.7874	3.9314	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.523	C1	C3	H9	111.613
C1	C3	H10	117.812	C1	C4	C2	88.523
C1	C4	H11	111.613	C1	C4	H12	117.812
C2	C3	H9	111.613	C2	C3	H10	117.812
C2	C4	H11	111.613	C2	C4	H12	117.812
C3	C1	C4	88.523	C3	C1	H5	111.613
C3	C1	H6	117.812	C3	C2	C4	88.523
C3	C2	H7	111.613	C3	C2	H8	117.812
C4	C1	H5	111.613	C4	C1	H6	117.812
C4	C2	H7	111.613	C4	C2	H8	117.812
H5	C1	H6	108.394	H7	C2	H8	108.394
H9	C3	H10	108.394	H11	C4	H12	108.394

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: B3LYPultrafine/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	-0.270
2	C	-0.270
3	C	-0.270
4	C	-0.270
5	H	0.136
6	H	0.134
7	H	0.136
8	H	0.134
9	H	0.136
10	H	0.134
11	H	0.136
12	H	0.134

<r²>	75.228
(<r²>)^1/2	8.673

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)