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	hartrees
Energy at 0K	-155.960704
Energy at 298.15K	-155.967009
HF Energy	-155.960704
Nuclear repulsion energy	116.346213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3141	2.55
2	A₁	3164	3053	21.67
3	A₁	3058	2951	53.88
4	A₁	1531	1478	0.01
5	A₁	1303	1257	1.44
6	A₁	1112	1073	0.00
7	A₁	879	848	0.74
8	A₁	699	675	6.98
9	A₁	421	406	0.95
10	A₂	1177	1136	0.00
11	A₂	1084	1046	0.00
12	A₂	929	896	0.00
13	A₂	846	816	0.00
14	B₁	3242	3128	6.78
15	B₁	1174	1133	13.48
16	B₁	1139	1099	6.08
17	B₁	1012	976	2.45
18	B₁	754	727	56.73
19	B₂	3166	3055	14.76
20	B₂	3061	2953	45.10
21	B₂	1490	1438	0.37
22	B₂	1316	1270	0.09
23	B₂	1106	1067	0.61
24	B₂	951	918	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	0.000	-0.322
C2	-0.743	0.000	-0.322
C3	0.000	1.135	0.315
C4	0.000	-1.135	0.315
H5	1.441	0.000	-1.143
H6	-1.441	0.000	-1.143
H7	0.000	2.084	-0.218
H8	0.000	-2.084	-0.218
H9	0.000	1.235	1.403
H10	0.000	-1.235	1.403

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4863	1.4986	1.4986	1.0779	2.3338	2.2147	2.2147	2.2475	2.2475
C2	1.4863		1.4986	1.4986	2.3338	1.0779	2.2147	2.2147	2.2475	2.2475
C3	1.4986	1.4986		2.2703	2.3433	2.3433	1.0877	3.2625	1.0924	2.6080
C4	1.4986	1.4986	2.2703		2.3433	2.3433	3.2625	1.0877	2.6080	1.0924
H5	1.0779	2.3338	2.3433	2.3433		2.8827	2.6973	2.6973	3.1753	3.1753
H6	2.3338	1.0779	2.3433	2.3433	2.8827		2.6973	2.6973	3.1753	3.1753
H7	2.2147	2.2147	1.0877	3.2625	2.6973	2.6973		4.1673	1.8289	3.6932
H8	2.2147	2.2147	3.2625	1.0877	2.6973	2.6973	4.1673		3.6932	1.8289
H9	2.2475	2.2475	1.0924	2.6080	3.1753	3.1753	1.8289	3.6932		2.4704
H10	2.2475	2.2475	2.6080	1.0924	3.1753	3.1753	3.6932	1.8289	2.4704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.271	C1	C2	C4	60.271
C1	C2	H6	130.370	C1	C3	C2	59.458
C1	C3	H7	116.912	C1	C3	H9	119.491
C1	C4	C2	59.458	C1	C4	H8	116.912
C1	C4	H10	119.491	C2	C1	C3	60.271
C2	C1	C4	60.271	C2	C1	H5	130.370
C2	C3	H7	116.912	C2	C3	H9	119.491
C2	C4	H8	116.912	C2	C4	H10	119.491
C3	C1	C4	98.479	C3	C1	H5	130.148
C3	C2	C4	98.479	C3	C2	H6	130.148
C4	C1	H5	130.148	C4	C2	H6	130.148
H7	C3	H9	114.051	H8	C4	H10	114.051

All results from a given calculation for C₄H₆ (Bicyclo[1.1.0]butane)

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.061
2	C	-0.061
3	C	-0.254
4	C	-0.254
5	H	0.110
6	H	0.110
7	H	0.106
8	H	0.106
9	H	0.098
10	H	0.098

<r²>	62.432
(<r²>)^1/2	7.901

All results from a given calculation for C4H6 (Bicyclo[1.1.0]butane)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₆ (Bicyclo[1.1.0]butane)