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	hartrees
Energy at 0K	-155.963615
Energy at 298.15K	-155.969907
HF Energy	-155.963615
Nuclear repulsion energy	116.118216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3138	2.49
2	A₁	3168	3054	24.97
3	A₁	3062	2952	59.37
4	A₁	1536	1481	0.09
5	A₁	1301	1254	2.12
6	A₁	1110	1070	0.19
7	A₁	863	832	0.01
8	A₁	692	667	7.85
9	A₁	421	406	1.41
10	A₂	1183	1140	0.00
11	A₂	1084	1046	0.00
12	A₂	926	893	0.00
13	A₂	851	820	0.00
14	B₁	3242	3125	5.40
15	B₁	1170	1128	14.67
16	B₁	1137	1096	13.50
17	B₁	1008	972	4.02
18	B₁	750	723	76.02
19	B₂	3171	3057	16.78
20	B₂	3065	2955	46.57
21	B₂	1499	1445	0.14
22	B₂	1317	1270	0.19
23	B₂	1108	1068	1.03
24	B₂	955	921	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.747	0.000	-0.318
C2	-0.747	0.000	-0.318
C3	0.000	1.138	0.313
C4	0.000	-1.138	0.313
H5	1.433	0.000	-1.153
H6	-1.433	0.000	-1.153
H7	0.000	2.087	-0.222
H8	0.000	-2.087	-0.222
H9	0.000	1.239	1.402
H10	0.000	-1.239	1.402

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4945	1.5009	1.5009	1.0807	2.3348	2.2186	2.2186	2.2483	2.2483
C2	1.4945		1.5009	1.5009	2.3348	1.0807	2.2186	2.2186	2.2483	2.2483
C3	1.5009	1.5009		2.2763	2.3452	2.3452	1.0891	3.2691	1.0937	2.6151
C4	1.5009	1.5009	2.2763		2.3452	2.3452	3.2691	1.0891	2.6151	1.0937
H5	1.0807	2.3348	2.3452	2.3452		2.8662	2.6975	2.6975	3.1814	3.1814
H6	2.3348	1.0807	2.3452	2.3452	2.8662		2.6975	2.6975	3.1814	3.1814
H7	2.2186	2.2186	1.0891	3.2691	2.6975	2.6975		4.1736	1.8319	3.7016
H8	2.2186	2.2186	3.2691	1.0891	2.6975	2.6975	4.1736		3.7016	1.8319
H9	2.2483	2.2483	1.0937	2.6151	3.1814	3.1814	1.8319	3.7016		2.4789
H10	2.2483	2.2483	2.6151	1.0937	3.1814	3.1814	3.7016	1.8319	2.4789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.141	C1	C2	C4	60.141
C1	C2	H6	129.394	C1	C3	C2	59.719
C1	C3	H7	116.989	C1	C3	H9	119.285
C1	C4	C2	59.719	C1	C4	H8	116.989
C1	C4	H10	119.285	C2	C1	C3	60.141
C2	C1	C4	60.141	C2	C1	H5	129.394
C2	C3	H7	116.989	C2	C3	H9	119.285
C2	C4	H8	116.989	C2	C4	H10	119.285
C3	C1	C4	98.638	C3	C1	H5	129.876
C3	C2	C4	98.638	C3	C2	H6	129.876
C4	C1	H5	129.876	C4	C2	H6	129.876
H7	C3	H9	114.113	H8	C4	H10	114.113

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

using model chemistry: B3LYP/6-31+G**

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	-0.008
2	C	-0.008
3	C	-0.401
4	C	-0.401
5	H	0.137
6	H	0.137
7	H	0.138
8	H	0.138
9	H	0.134
10	H	0.134

<r²>	63.048
(<r²>)^1/2	7.940

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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