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	hartrees
Energy at 0K	-155.890418
Energy at 298.15K	-155.896567
HF Energy	-155.890418
Nuclear repulsion energy	115.332391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3141	9.73
2	A₁	3068	3061	28.86
3	A₁	2965	2958	80.20
4	A₁	1498	1494	0.14
5	A₁	1252	1249	2.31
6	A₁	1079	1076	0.12
7	A₁	820	818	0.10
8	A₁	633	631	5.12
9	A₁	395	394	1.44
10	A₂	1151	1149	0.00
11	A₂	1050	1047	0.00
12	A₂	899	897	0.00
13	A₂	818	816	0.00
14	B₁	3135	3128	13.06
15	B₁	1136	1134	12.22
16	B₁	1107	1104	16.63
17	B₁	971	969	2.64
18	B₁	711	709	72.62
19	B₂	3071	3063	25.83
20	B₂	2966	2958	59.83
21	B₂	1464	1461	0.18
22	B₂	1274	1271	0.01
23	B₂	1082	1079	0.33
24	B₂	933	931	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.759	0.000	-0.309
C2	-0.759	0.000	-0.309
C3	0.000	1.148	0.310
C4	0.000	-1.148	0.310
H5	1.418	0.000	-1.172
H6	-1.418	0.000	-1.172
H7	0.000	2.096	-0.237
H8	0.000	-2.096	-0.237
H9	0.000	1.268	1.403
H10	0.000	-1.268	1.403

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5172	1.5095	1.5095	1.0862	2.3418	2.2301	2.2301	2.2617	2.2617
C2	1.5172		1.5095	1.5095	2.3418	1.0862	2.2301	2.2301	2.2617	2.2617
C3	1.5095	1.5095		2.2969	2.3513	2.3513	1.0943	3.2902	1.0993	2.6518
C4	1.5095	1.5095	2.2969		2.3513	2.3513	3.2902	1.0943	2.6518	1.0993
H5	1.0862	2.3418	2.3513	2.3513		2.8367	2.6980	2.6980	3.2018	3.2018
H6	2.3418	1.0862	2.3513	2.3513	2.8367		2.6980	2.6980	3.2018	3.2018
H7	2.2301	2.2301	1.0943	3.2902	2.6980	2.6980		4.1918	1.8375	3.7422
H8	2.2301	2.2301	3.2902	1.0943	2.6980	2.6980	4.1918		3.7422	1.8375
H9	2.2617	2.2617	1.0993	2.6518	3.2018	3.2018	1.8375	3.7422		2.5354
H10	2.2617	2.2617	2.6518	1.0993	3.2018	3.2018	3.7422	1.8375	2.5354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.830	C1	C2	C4	59.830
C1	C2	H6	127.400	C1	C3	C2	60.340
C1	C3	H7	116.959	C1	C3	H9	119.384
C1	C4	C2	60.340	C1	C4	H8	116.959
C1	C4	H10	119.384	C2	C1	C3	59.830
C2	C1	C4	59.830	C2	C1	H5	127.400
C2	C3	H7	116.959	C2	C3	H9	119.384
C2	C4	H8	116.959	C2	C4	H10	119.384
C3	C1	C4	99.076	C3	C1	H5	129.153
C3	C2	C4	99.076	C3	C2	H6	129.153
C4	C1	H5	129.153	C4	C2	H6	129.153
H7	C3	H9	113.794	H8	C4	H10	113.794

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

using model chemistry: BLYP/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	-0.160
2	C	-0.160
3	C	-0.412
4	C	-0.412
5	H	0.191
6	H	0.191
7	H	0.194
8	H	0.194
9	H	0.187
10	H	0.187

<r²>	63.713
(<r²>)^1/2	7.982

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

using model chemistry: BLYP/6-311G*

States and conformations

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