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	hartrees
Energy at 0K	-155.896971
Energy at 298.15K	-155.903289
HF Energy	-155.896971
Nuclear repulsion energy	116.441887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3132	3.21
2	A₁	3187	3049	23.32
3	A₁	3082	2949	57.93
4	A₁	1556	1489	0.13
5	A₁	1323	1266	1.27
6	A₁	1123	1074	0.00
7	A₁	895	856	0.77
8	A₁	696	666	8.68
9	A₁	423	405	1.44
10	A₂	1193	1142	0.00
11	A₂	1091	1043	0.00
12	A₂	942	902	0.00
13	A₂	871	833	0.00
14	B₁	3261	3120	7.41
15	B₁	1189	1138	14.52
16	B₁	1146	1096	9.95
17	B₁	1015	971	2.49
18	B₁	773	740	67.89
19	B₂	3190	3052	16.00
20	B₂	3085	2951	45.38
21	B₂	1515	1449	0.29
22	B₂	1344	1286	0.06
23	B₂	1122	1073	0.61
24	B₂	961	920	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.744	0.000	-0.317
C2	-0.744	0.000	-0.317
C3	0.000	1.133	0.313
C4	0.000	-1.133	0.313
H5	1.430	0.000	-1.153
H6	-1.430	0.000	-1.153
H7	0.000	2.083	-0.223
H8	0.000	-2.083	-0.223
H9	0.000	1.238	1.402
H10	0.000	-1.238	1.402

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4887	1.4950	1.4950	1.0814	2.3298	2.2136	2.2136	2.2454	2.2454
C2	1.4887		1.4950	1.4950	2.3298	1.0814	2.2136	2.2136	2.2454	2.2454
C3	1.4950	1.4950		2.2666	2.3406	2.3406	1.0899	3.2601	1.0947	2.6093
C4	1.4950	1.4950	2.2666		2.3406	2.3406	3.2601	1.0899	2.6093	1.0947
H5	1.0814	2.3298	2.3406	2.3406		2.8606	2.6923	2.6923	3.1792	3.1792
H6	2.3298	1.0814	2.3406	2.3406	2.8606		2.6923	2.6923	3.1792	3.1792
H7	2.2136	2.2136	1.0899	3.2601	2.6923	2.6923		4.1652	1.8317	3.6966
H8	2.2136	2.2136	3.2601	1.0899	2.6923	2.6923	4.1652		3.6966	1.8317
H9	2.2454	2.2454	1.0947	2.6093	3.1792	3.1792	1.8317	3.6966		2.4751
H10	2.2454	2.2454	2.6093	1.0947	3.1792	3.1792	3.6966	1.8317	2.4751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.139	C1	C2	C4	60.139
C1	C2	H6	129.369	C1	C3	C2	59.721
C1	C3	H7	116.958	C1	C3	H9	119.440
C1	C4	C2	59.721	C1	C4	H8	116.958
C1	C4	H10	119.440	C2	C1	C3	60.139
C2	C1	C4	60.139	C2	C1	H5	129.369
C2	C3	H7	116.958	C2	C3	H9	119.440
C2	C4	H8	116.958	C2	C4	H10	119.440
C3	C1	C4	98.591	C3	C1	H5	129.900
C3	C2	C4	98.591	C3	C2	H6	129.900
C4	C1	H5	129.900	C4	C2	H6	129.900
H7	C3	H9	113.960	H8	C4	H10	113.960

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	-0.131
2	C	-0.131
3	C	-0.377
4	C	-0.377
5	H	0.176
6	H	0.176
7	H	0.169
8	H	0.169
9	H	0.163
10	H	0.163

<r²>	62.234
(<r²>)^1/2	7.889

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)