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	hartrees
Energy at 0K	-155.750676
Energy at 298.15K	-155.757001
HF Energy	-155.579354
Nuclear repulsion energy	116.362317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3295	3128	2.74
2	A₁	3211	3048	24.54
3	A₁	3108	2950	54.18
4	A₁	1575	1495	0.03
5	A₁	1322	1255	1.49
6	A₁	1132	1074	0.00
7	A₁	880	835	0.35
8	A₁	687	652	7.63
9	A₁	422	401	1.46
10	A₂	1213	1151	0.00
11	A₂	1111	1054	0.00
12	A₂	946	898	0.00
13	A₂	874	829	0.00
14	B₁	3283	3117	5.55
15	B₁	1199	1138	15.79
16	B₁	1165	1106	5.94
17	B₁	1027	975	2.57
18	B₁	768	729	67.18
19	B₂	3213	3050	14.52
20	B₂	3111	2953	41.72
21	B₂	1538	1460	0.64
22	B₂	1352	1284	0.09
23	B₂	1134	1076	0.44
24	B₂	975	925	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.748	0.000	-0.314
C2	-0.748	0.000	-0.314
C3	0.000	1.135	0.311
C4	0.000	-1.135	0.311
H5	1.424	0.000	-1.155
H6	-1.424	0.000	-1.155
H7	0.000	2.081	-0.226
H8	0.000	-2.081	-0.226
H9	0.000	1.243	1.398
H10	0.000	-1.243	1.398

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4957	1.4964	1.4964	1.0793	2.3291	2.2130	2.2130	2.2443	2.2443
C2	1.4957		1.4964	1.4964	2.3291	1.0793	2.2130	2.2130	2.2443	2.2443
C3	1.4964	1.4964		2.2704	2.3384	2.3384	1.0878	3.2607	1.0922	2.6148
C4	1.4964	1.4964	2.2704		2.3384	2.3384	3.2607	1.0878	2.6148	1.0922
H5	1.0793	2.3291	2.3384	2.3384		2.8480	2.6873	2.6873	3.1772	3.1772
H6	2.3291	1.0793	2.3384	2.3384	2.8480		2.6873	2.6873	3.1772	3.1772
H7	2.2130	2.2130	1.0878	3.2607	2.6873	2.6873		4.1618	1.8277	3.6996
H8	2.2130	2.2130	3.2607	1.0878	2.6873	2.6873	4.1618		3.6996	1.8277
H9	2.2443	2.2443	1.0922	2.6148	3.1772	3.1772	1.8277	3.6996		2.4860
H10	2.2443	2.2443	2.6148	1.0922	3.1772	3.1772	3.6996	1.8277	2.4860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.014	C1	C2	C4	60.014
C1	C2	H6	128.786	C1	C3	C2	59.972
C1	C3	H7	116.938	C1	C3	H9	119.396
C1	C4	C2	59.972	C1	C4	H8	116.938
C1	C4	H10	119.396	C2	C1	C3	60.014
C2	C1	C4	60.014	C2	C1	H5	128.786
C2	C3	H7	116.938	C2	C3	H9	119.396
C2	C4	H8	116.938	C2	C4	H10	119.396
C3	C1	C4	98.684	C3	C1	H5	129.710
C3	C2	C4	98.684	C3	C2	H6	129.710
C4	C1	H5	129.710	C4	C2	H6	129.710
H7	C3	H9	113.944	H8	C4	H10	113.944

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

using model chemistry: B2PLYP/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	-0.125
2	C	-0.125
3	C	-0.340
4	C	-0.340
5	H	0.164
6	H	0.164
7	H	0.153
8	H	0.153
9	H	0.148
10	H	0.148

<r²>	62.478
(<r²>)^1/2	7.904

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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