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	hartrees
Energy at 0K	-156.031641
Energy at 298.15K	-156.037894
HF Energy	-156.031641
Nuclear repulsion energy	113.367024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3089	23.21
2	A₁	3037	2936	50.17
3	A₁	1636	1581	1.18
4	A₁	1488	1439	0.30
5	A₁	1216	1175	2.12
6	A₁	1133	1095	0.05
7	A₁	999	965	0.00
8	A₁	883	854	0.98
9	A₂	3065	2963	0.00
10	A₂	1172	1133	0.00
11	A₂	1044	1009	0.00
12	A₂	944	912	0.00
13	A₂	327	316	0.00
14	B₁	3079	2977	52.78
15	B₁	1101	1064	6.02
16	B₁	869	840	16.31
17	B₁	652	630	44.28
18	B₂	3165	3059	17.01
19	B₂	3032	2931	47.06
20	B₂	1470	1421	0.63
21	B₂	1323	1279	12.66
22	B₂	1243	1202	3.35
23	B₂	897	867	14.14
24	B₂	866	837	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.667	0.812
C2	0.000	-0.667	0.812
C3	0.000	0.785	-0.698
C4	0.000	-0.785	-0.698
H5	0.000	1.411	1.598
H6	0.000	-1.411	1.598
H7	0.886	1.243	-1.141
H8	-0.886	-1.243	-1.141
H9	-0.886	1.243	-1.141
H10	0.886	-1.243	-1.141

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3344	1.5154	2.0955	1.0819	2.2217	2.2211	2.8723	2.2211	2.8723
C2	1.3344		2.0955	1.5154	2.2217	1.0819	2.8723	2.2211	2.8723	2.2211
C3	1.5154	2.0955		1.5698	2.3802	3.1773	1.0915	2.2568	1.0915	2.2568
C4	2.0955	1.5154	1.5698		3.1773	2.3802	2.2568	1.0915	2.2568	1.0915
H5	1.0819	2.2217	2.3802	3.1773		2.8219	2.8839	3.9155	2.8839	3.9155
H6	2.2217	1.0819	3.1773	2.3802	2.8219		3.9155	2.8839	3.9155	2.8839
H7	2.2211	2.8723	1.0915	2.2568	2.8839	3.9155		3.0530	1.7728	2.4856
H8	2.8723	2.2211	2.2568	1.0915	3.9155	2.8839	3.0530		2.4856	1.7728
H9	2.2211	2.8723	1.0915	2.2568	2.8839	3.9155	1.7728	2.4856		3.0530
H10	2.8723	2.2211	2.2568	1.0915	3.9155	2.8839	2.4856	1.7728	3.0530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.455	C1	C2	H6	133.433
C1	C3	C4	85.545	C1	C3	H7	115.910
C1	C3	H9	115.910	C2	C1	C3	94.455
C2	C1	H5	133.433	C2	C4	C3	85.545
C2	C4	H8	115.910	C2	C4	H10	115.910
C3	C1	H5	132.112	C3	C4	H8	114.806
C3	C4	H10	114.806	C4	C2	H6	132.112
C4	C3	H7	114.806	C4	C3	H9	114.806
H7	C3	H9	108.600	H8	C4	H10	108.600

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: B3LYPultrafine/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	-0.143
2	C	-0.143
3	C	-0.140
4	C	-0.140
5	H	0.107
6	H	0.107
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.088

	x	y	z
x	4.999	0.000	0.000
y	0.000	7.679	-0.003
z	0.000	-0.003	6.937

<r²>	65.830
(<r²>)^1/2	8.114

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)