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	hartrees
Energy at 0K	-155.917302
Energy at 298.15K	-155.923645
HF Energy	-155.917302
Nuclear repulsion energy	115.384501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3303	3178	4.58
2	A₁	3203	3081	33.03
3	A₁	3098	2980	57.92
4	A₁	1567	1507	0.47
5	A₁	1297	1248	1.41
6	A₁	1125	1083	0.01
7	A₁	859	826	0.05
8	A₁	738	710	13.38
9	A₁	425	409	1.84
10	A₂	1202	1156	0.00
11	A₂	1125	1083	0.00
12	A₂	948	912	0.00
13	A₂	847	815	0.00
14	B₁	3285	3160	5.78
15	B₁	1187	1142	30.37
16	B₁	1168	1124	1.15
17	B₁	1030	991	2.86
18	B₁	765	736	64.78
19	B₂	3204	3083	17.12
20	B₂	3100	2983	43.33
21	B₂	1536	1478	0.05
22	B₂	1320	1270	0.33
23	B₂	1105	1063	1.11
24	B₂	970	934	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.755	0.000	-0.328
C2	-0.755	0.000	-0.328
C3	0.000	1.143	0.318
C4	0.000	-1.143	0.318
H5	1.469	0.000	-1.135
H6	-1.469	0.000	-1.135
H7	0.000	2.095	-0.207
H8	0.000	-2.095	-0.207
H9	0.000	1.234	1.405
H10	0.000	-1.234	1.405

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5100	1.5148	1.5148	1.0770	2.3657	2.2306	2.2306	2.2576	2.2576
C2	1.5100		1.5148	1.5148	2.3657	1.0770	2.2306	2.2306	2.2576	2.2576
C3	1.5148	1.5148		2.2869	2.3611	2.3611	1.0870	3.2811	1.0908	2.6146
C4	1.5148	1.5148	2.2869		2.3611	2.3611	3.2811	1.0870	2.6146	1.0908
H5	1.0770	2.3657	2.3611	2.3611		2.9380	2.7220	2.7220	3.1827	3.1827
H6	2.3657	1.0770	2.3611	2.3611	2.9380		2.7220	2.7220	3.1827	3.1827
H7	2.2306	2.2306	1.0870	3.2811	2.7220	2.7220		4.1909	1.8272	3.6994
H8	2.2306	2.2306	3.2811	1.0870	2.7220	2.7220	4.1909		3.6994	1.8272
H9	2.2576	2.2576	1.0908	2.6146	3.1827	3.1827	1.8272	3.6994		2.4689
H10	2.2576	2.2576	2.6146	1.0908	3.1827	3.1827	3.6994	1.8272	2.4689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.106	C1	C2	C4	60.106
C1	C2	H6	131.525	C1	C3	C2	59.788
C1	C3	H7	117.083	C1	C3	H9	119.202
C1	C4	C2	59.788	C1	C4	H8	117.083
C1	C4	H10	119.202	C2	C1	C3	60.106
C2	C1	C4	60.106	C2	C1	H5	131.525
C2	C3	H7	117.083	C2	C3	H9	119.202
C2	C4	H8	117.083	C2	C4	H10	119.202
C3	C1	C4	98.021	C3	C1	H5	130.516
C3	C2	C4	98.021	C3	C2	H6	130.516
C4	C1	H5	130.516	C4	C2	H6	130.516
H7	C3	H9	114.074	H8	C4	H10	114.074

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

using model chemistry: TPSSh/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	-0.149
2	C	-0.149
3	C	-0.324
4	C	-0.324
5	H	0.162
6	H	0.162
7	H	0.158
8	H	0.158
9	H	0.152
10	H	0.152

<r²>	63.214
(<r²>)^1/2	7.951

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

using model chemistry: TPSSh/6-31G

States and conformations

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