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	hartrees
Energy at 0K	-155.775394
Energy at 298.15K	-155.781602
HF Energy	-155.775394
Nuclear repulsion energy	115.841849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3147	3.11
2	A₁	3094	3066	23.26
3	A₁	2983	2956	63.58
4	A₁	1479	1466	0.34
5	A₁	1270	1259	2.38
6	A₁	1076	1067	0.03
7	A₁	859	852	0.40
8	A₁	658	652	6.72
9	A₁	407	404	1.31
10	A₂	1135	1125	0.00
11	A₂	1037	1028	0.00
12	A₂	905	896	0.00
13	A₂	833	825	0.00
14	B₁	3163	3134	6.80
15	B₁	1133	1123	10.26
16	B₁	1094	1084	19.91
17	B₁	962	953	2.81
18	B₁	741	734	68.92
19	B₂	3096	3068	15.48
20	B₂	2987	2960	47.62
21	B₂	1437	1424	0.00
22	B₂	1281	1269	0.00
23	B₂	1076	1066	0.68
24	B₂	921	913	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.750	0.000	-0.319
C2	-0.750	0.000	-0.319
C3	0.000	1.138	0.315
C4	0.000	-1.138	0.315
H5	1.435	0.000	-1.162
H6	-1.435	0.000	-1.162
H7	0.000	2.093	-0.222
H8	0.000	-2.093	-0.222
H9	0.000	1.234	1.410
H10	0.000	-1.234	1.410

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4994	1.5031	1.5031	1.0863	2.3415	2.2249	2.2249	2.2529	2.2529
C2	1.4994		1.5031	1.5031	2.3415	1.0863	2.2249	2.2249	2.2529	2.2529
C3	1.5031	1.5031		2.2768	2.3526	2.3526	1.0947	3.2752	1.1000	2.6132
C4	1.5031	1.5031	2.2768		2.3526	2.3526	3.2752	1.0947	2.6132	1.1000
H5	1.0863	2.3415	2.3526	2.3526		2.8694	2.7056	2.7056	3.1935	3.1935
H6	2.3415	1.0863	2.3526	2.3526	2.8694		2.7056	2.7056	3.1935	3.1935
H7	2.2249	2.2249	1.0947	3.2752	2.7056	2.7056		4.1851	1.8445	3.7055
H8	2.2249	2.2249	3.2752	1.0947	2.7056	2.7056	4.1851		3.7055	1.8445
H9	2.2529	2.2529	1.1000	2.6132	3.1935	3.1935	1.8445	3.7055		2.4679
H10	2.2529	2.2529	2.6132	1.1000	3.1935	3.1935	3.7055	1.8445	2.4679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.081	C1	C2	C4	60.081
C1	C2	H6	129.092	C1	C3	C2	59.837
C1	C3	H7	116.965	C1	C3	H9	119.059
C1	C4	C2	59.837	C1	C4	H8	116.965
C1	C4	H10	119.059	C2	C1	C3	60.081
C2	C1	C4	60.081	C2	C1	H5	129.092
C2	C3	H7	116.965	C2	C3	H9	119.059
C2	C4	H8	116.965	C2	C4	H10	119.059
C3	C1	C4	98.461	C3	C1	H5	129.915
C3	C2	C4	98.461	C3	C2	H6	129.915
C4	C1	H5	129.915	C4	C2	H6	129.915
H7	C3	H9	114.372	H8	C4	H10	114.372

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

using model chemistry: PBEPBE/6-311G**

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	-0.156
2	C	-0.156
3	C	-0.204
4	C	-0.204
5	H	0.118
6	H	0.118
7	H	0.124
8	H	0.124
9	H	0.118
10	H	0.118

<r²>	63.073
(<r²>)^1/2	7.942

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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