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	hartrees
Energy at 0K	-155.905758
Energy at 298.15K	-155.912088
HF Energy	-155.905758
Nuclear repulsion energy	116.483817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3137	2.28
2	A₁	3186	3054	23.28
3	A₁	3077	2949	55.14
4	A₁	1544	1480	0.14
5	A₁	1320	1265	1.34
6	A₁	1117	1071	0.00
7	A₁	896	858	0.81
8	A₁	702	673	8.57
9	A₁	426	409	1.31
10	A₂	1187	1138	0.00
11	A₂	1085	1040	0.00
12	A₂	940	901	0.00
13	A₂	867	831	0.00
14	B₁	3260	3124	6.40
15	B₁	1183	1134	13.98
16	B₁	1140	1093	10.10
17	B₁	1011	969	2.63
18	B₁	773	741	65.20
19	B₂	3188	3056	14.06
20	B₂	3080	2952	44.54
21	B₂	1501	1439	0.20
22	B₂	1338	1283	0.08
23	B₂	1115	1069	0.65
24	B₂	957	917	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	0.000	-0.319
C2	-0.743	0.000	-0.319
C3	0.000	1.132	0.314
C4	0.000	-1.132	0.314
H5	1.435	0.000	-1.149
H6	-1.435	0.000	-1.149
H7	0.000	2.082	-0.219
H8	0.000	-2.082	-0.219
H9	0.000	1.232	1.403
H10	0.000	-1.232	1.403

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4863	1.4952	1.4952	1.0805	2.3309	2.2130	2.2130	2.2444	2.2444
C2	1.4863		1.4952	1.4952	2.3309	1.0805	2.2130	2.2130	2.2444	2.2444
C3	1.4952	1.4952		2.2649	2.3414	2.3414	1.0890	3.2584	1.0938	2.6034
C4	1.4952	1.4952	2.2649		2.3414	2.3414	3.2584	1.0890	2.6034	1.0938
H5	1.0805	2.3309	2.3414	2.3414		2.8701	2.6944	2.6944	3.1768	3.1768
H6	2.3309	1.0805	2.3414	2.3414	2.8701		2.6944	2.6944	3.1768	3.1768
H7	2.2130	2.2130	1.0890	3.2584	2.6944	2.6944		4.1642	1.8314	3.6900
H8	2.2130	2.2130	3.2584	1.0890	2.6944	2.6944	4.1642		3.6900	1.8314
H9	2.2444	2.2444	1.0938	2.6034	3.1768	3.1768	1.8314	3.6900		2.4643
H10	2.2444	2.2444	2.6034	1.0938	3.1768	3.1768	3.6900	1.8314	2.4643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.197	C1	C2	C4	60.197
C1	C2	H6	129.819	C1	C3	C2	59.605
C1	C3	H7	116.951	C1	C3	H9	119.390
C1	C4	C2	59.605	C1	C4	H8	116.951
C1	C4	H10	119.390	C2	C1	C3	60.197
C2	C1	C4	60.197	C2	C1	H5	129.819
C2	C3	H7	116.951	C2	C3	H9	119.390
C2	C4	H8	116.951	C2	C4	H10	119.390
C3	C1	C4	98.469	C3	C1	H5	130.056
C3	C2	C4	98.469	C3	C2	H6	130.056
C4	C1	H5	130.056	C4	C2	H6	130.056
H7	C3	H9	114.072	H8	C4	H10	114.072

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

using model chemistry: B3PW91/6-31G**

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	-0.103
2	C	-0.103
3	C	-0.279
4	C	-0.279
5	H	0.131
6	H	0.131
7	H	0.130
8	H	0.130
9	H	0.121
10	H	0.121

<r²>	62.188
(<r²>)^1/2	7.886

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

using model chemistry: B3PW91/6-31G**

States and conformations

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