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	hartrees
Energy at 0K	-155.866455
Energy at 298.15K	-155.872624
HF Energy	-155.866455
Nuclear repulsion energy	115.415001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3156	4.48
2	A₁	3082	3065	22.36
3	A₁	2977	2961	60.63
4	A₁	1488	1480	0.00
5	A₁	1256	1249	1.50
6	A₁	1078	1072	0.00
7	A₁	835	830	0.60
8	A₁	654	650	5.95
9	A₁	398	396	0.99
10	A₂	1141	1135	0.00
11	A₂	1049	1044	0.00
12	A₂	900	895	0.00
13	A₂	809	805	0.00
14	B₁	3160	3142	9.83
15	B₁	1133	1127	12.78
16	B₁	1108	1102	5.68
17	B₁	974	969	1.81
18	B₁	720	716	53.09
19	B₂	3084	3067	18.07
20	B₂	2978	2962	49.63
21	B₂	1451	1443	0.87
22	B₂	1269	1262	0.08
23	B₂	1077	1071	0.37
24	B₂	927	922	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.753	0.000	-0.319
C2	-0.753	0.000	-0.319
C3	0.000	1.146	0.314
C4	0.000	-1.146	0.314
H5	1.444	0.000	-1.155
H6	-1.444	0.000	-1.155
H7	0.000	2.097	-0.227
H8	0.000	-2.097	-0.227
H9	0.000	1.255	1.408
H10	0.000	-1.255	1.408

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5055	1.5101	1.5101	1.0847	2.3502	2.2300	2.2300	2.2639	2.2639
C2	1.5055		1.5101	1.5101	2.3502	1.0847	2.2300	2.2300	2.2639	2.2639
C3	1.5101	1.5101		2.2917	2.3570	2.3570	1.0946	3.2879	1.0995	2.6386
C4	1.5101	1.5101	2.2917		2.3570	2.3570	3.2879	1.0946	2.6386	1.0995
H5	1.0847	2.3502	2.3570	2.3570		2.8873	2.7097	2.7097	3.1984	3.1984
H6	2.3502	1.0847	2.3570	2.3570	2.8873		2.7097	2.7097	3.1984	3.1984
H7	2.2300	2.2300	1.0946	3.2879	2.7097	2.7097		4.1943	1.8395	3.7301
H8	2.2300	2.2300	3.2879	1.0946	2.7097	2.7097	4.1943		3.7301	1.8395
H9	2.2639	2.2639	1.0995	2.6386	3.1984	3.1984	1.8395	3.7301		2.5105
H10	2.2639	2.2639	2.6386	1.0995	3.1984	3.1984	3.7301	1.8395	2.5105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.100	C1	C2	C4	60.100
C1	C2	H6	129.564	C1	C3	C2	59.800
C1	C3	H7	116.875	C1	C3	H9	119.512
C1	C4	C2	59.800	C1	C4	H8	116.875
C1	C4	H10	119.512	C2	C1	C3	60.100
C2	C1	C4	60.100	C2	C1	H5	129.564
C2	C3	H7	116.875	C2	C3	H9	119.512
C2	C4	H8	116.875	C2	C4	H10	119.512
C3	C1	C4	98.718	C3	C1	H5	129.842
C3	C2	C4	98.718	C3	C2	H6	129.842
C4	C1	H5	129.842	C4	C2	H6	129.842
H7	C3	H9	113.943	H8	C4	H10	113.943

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.032
2	C	-0.032
3	C	-0.225
4	C	-0.225
5	H	0.088
6	H	0.088
7	H	0.088
8	H	0.088
9	H	0.081
10	H	0.081

<r²>	63.292
(<r²>)^1/2	7.956

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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