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	hartrees
Energy at 0K	-155.801028
Energy at 298.15K	-155.807358
HF Energy	-155.801028
Nuclear repulsion energy	116.689136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3132	4.52
2	A₁	3182	3054	26.67
3	A₁	3072	2948	65.84
4	A₁	1542	1480	0.42
5	A₁	1323	1269	2.36
6	A₁	1121	1075	0.05
7	A₁	899	863	0.40
8	A₁	687	660	7.55
9	A₁	424	407	1.51
10	A₂	1189	1141	0.00
11	A₂	1082	1038	0.00
12	A₂	940	902	0.00
13	A₂	877	841	0.00
14	B₁	3250	3118	7.69
15	B₁	1189	1141	11.23
16	B₁	1138	1092	17.92
17	B₁	1009	968	3.54
18	B₁	771	740	80.36
19	B₂	3185	3056	18.32
20	B₂	3076	2951	51.00
21	B₂	1501	1440	0.02
22	B₂	1341	1287	0.00
23	B₂	1119	1074	0.77
24	B₂	956	917	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.744	0.000	-0.316
C2	-0.744	0.000	-0.316
C3	0.000	1.130	0.312
C4	0.000	-1.130	0.312
H5	1.419	0.000	-1.158
H6	-1.419	0.000	-1.158
H7	0.000	2.079	-0.220
H8	0.000	-2.079	-0.220
H9	0.000	1.228	1.400
H10	0.000	-1.228	1.400

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4876	1.4919	1.4919	1.0795	2.3212	2.2099	2.2099	2.2379	2.2379
C2	1.4876		1.4919	1.4919	2.3212	1.0795	2.2099	2.2099	2.2379	2.2379
C3	1.4919	1.4919		2.2605	2.3354	2.3354	1.0876	3.2528	1.0925	2.5973
C4	1.4919	1.4919	2.2605		2.3354	2.3354	3.2528	1.0876	2.5973	1.0925
H5	1.0795	2.3212	2.3354	2.3354		2.8385	2.6862	2.6862	3.1732	3.1732
H6	2.3212	1.0795	2.3354	2.3354	2.8385		2.6862	2.6862	3.1732	3.1732
H7	2.2099	2.2099	1.0876	3.2528	2.6862	2.6862		4.1574	1.8300	3.6824
H8	2.2099	2.2099	3.2528	1.0876	2.6862	2.6862	4.1574		3.6824	1.8300
H9	2.2379	2.2379	1.0925	2.5973	3.1732	3.1732	1.8300	3.6824		2.4562
H10	2.2379	2.2379	2.5973	1.0925	3.1732	3.1732	3.6824	1.8300	2.4562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.094	C1	C2	C4	60.094
C1	C2	H6	128.736	C1	C3	C2	59.811
C1	C3	H7	117.039	C1	C3	H9	119.173
C1	C4	C2	59.811	C1	C4	H8	117.039
C1	C4	H10	119.173	C2	C1	C3	60.094
C2	C1	C4	60.094	C2	C1	H5	128.736
C2	C3	H7	117.039	C2	C3	H9	119.173
C2	C4	H8	117.039	C2	C4	H10	119.173
C3	C1	C4	98.505	C3	C1	H5	129.836
C3	C2	C4	98.505	C3	C2	H6	129.836
C4	C1	H5	129.836	C4	C2	H6	129.836
H7	C3	H9	114.154	H8	C4	H10	114.154

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

using model chemistry: HSEh1PBE/6-311G*

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	-0.220
2	C	-0.220
3	C	-0.435
4	C	-0.435
5	H	0.215
6	H	0.215
7	H	0.226
8	H	0.226
9	H	0.214
10	H	0.214

<r²>	62.297
(<r²>)^1/2	7.893

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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