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	hartrees
Energy at 0K	-155.906125
Energy at 298.15K	-155.912407
HF Energy	-155.906125
Nuclear repulsion energy	114.524600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3302	3174	5.42
2	A₁	3213	3088	39.95
3	A₁	3102	2982	48.63
4	A₁	1534	1475	0.78
5	A₁	1288	1238	0.48
6	A₁	1107	1064	1.81
7	A₁	826	794	1.71
8	A₁	731	702	19.22
9	A₁	433	417	5.18
10	A₂	1175	1130	0.00
11	A₂	1105	1062	0.00
12	A₂	930	894	0.00
13	A₂	825	793	0.00
14	B₁	3283	3156	3.63
15	B₁	1163	1118	39.85
16	B₁	1143	1098	3.94
17	B₁	1022	983	3.96
18	B₁	739	710	79.17
19	B₂	3211	3087	15.88
20	B₂	3103	2983	55.88
21	B₂	1504	1445	1.30
22	B₂	1294	1244	0.33
23	B₂	1086	1044	2.82
24	B₂	953	917	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.762	0.000	-0.334
C2	-0.762	0.000	-0.334
C3	0.000	1.152	0.322
C4	0.000	-1.152	0.322
H5	1.483	0.000	-1.137
H6	-1.483	0.000	-1.137
H7	0.000	2.107	-0.201
H8	0.000	-2.107	-0.201
H9	0.000	1.238	1.411
H10	0.000	-1.238	1.411

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5248	1.5295	1.5295	1.0789	2.3846	2.2446	2.2446	2.2715	2.2715
C2	1.5248		1.5295	1.5295	2.3846	1.0789	2.2446	2.2446	2.2715	2.2715
C3	1.5295	1.5295		2.3039	2.3783	2.3783	1.0890	3.3007	1.0921	2.6262
C4	1.5295	1.5295	2.3039		2.3783	2.3783	3.3007	1.0890	2.6262	1.0921
H5	1.0789	2.3846	2.3783	2.3783		2.9657	2.7413	2.7413	3.1978	3.1978
H6	2.3846	1.0789	2.3783	2.3783	2.9657		2.7413	2.7413	3.1978	3.1978
H7	2.2446	2.2446	1.0890	3.3007	2.7413	2.7413		4.2139	1.8314	3.7130
H8	2.2446	2.2446	3.3007	1.0890	2.7413	2.7413	4.2139		3.7130	1.8314
H9	2.2715	2.2715	1.0921	2.6262	3.1978	3.1978	1.8314	3.7130		2.4757
H10	2.2715	2.2715	2.6262	1.0921	3.1978	3.1978	3.7130	1.8314	2.4757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.101	C1	C2	C4	60.101
C1	C2	H6	131.892	C1	C3	C2	59.799
C1	C3	H7	117.014	C1	C3	H9	119.153
C1	C4	C2	59.799	C1	C4	H8	117.014
C1	C4	H10	119.153	C2	C1	C3	60.101
C2	C1	C4	60.101	C2	C1	H5	131.892
C2	C3	H7	117.014	C2	C3	H9	119.153
C2	C4	H8	117.014	C2	C4	H10	119.153
C3	C1	C4	97.733	C3	C1	H5	130.721
C3	C2	C4	97.733	C3	C2	H6	130.721
C4	C1	H5	130.721	C4	C2	H6	130.721
H7	C3	H9	114.212	H8	C4	H10	114.212

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

using model chemistry: B3LYP/LANL2DZ

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	-0.221
2	C	-0.221
3	C	-0.443
4	C	-0.443
5	H	0.247
6	H	0.247
7	H	0.222
8	H	0.222
9	H	0.195
10	H	0.195

<r²>	63.906
(<r²>)^1/2	7.994

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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