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	hartrees
Energy at 0K	-155.875366
Energy at 298.15K	-155.881588
HF Energy	-155.875366
Nuclear repulsion energy	116.046718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3179	11.92
2	A₁	3097	3097	32.18
3	A₁	2989	2989	84.70
4	A₁	1510	1510	0.11
5	A₁	1279	1279	2.23
6	A₁	1093	1093	0.05
7	A₁	869	869	0.43
8	A₁	646	646	5.35
9	A₁	405	405	1.32
10	A₂	1164	1164	0.00
11	A₂	1052	1052	0.00
12	A₂	917	917	0.00
13	A₂	847	847	0.00
14	B₁	3164	3164	16.38
15	B₁	1156	1156	10.76
16	B₁	1111	1111	16.50
17	B₁	979	979	2.47
18	B₁	738	738	76.26
19	B₂	3099	3099	28.39
20	B₂	2989	2989	66.71
21	B₂	1473	1473	0.20
22	B₂	1302	1302	0.00
23	B₂	1101	1101	0.34
24	B₂	941	941	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.751	0.000	-0.309
C2	-0.751	0.000	-0.309
C3	0.000	1.141	0.310
C4	0.000	-1.141	0.310
H5	1.409	0.000	-1.170
H6	-1.409	0.000	-1.170
H7	0.000	2.086	-0.237
H8	0.000	-2.086	-0.237
H9	0.000	1.255	1.401
H10	0.000	-1.255	1.401

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5020	1.4993	1.4993	1.0836	2.3250	2.2179	2.2179	2.2498	2.2498
C2	1.5020		1.4993	1.4993	2.3250	1.0836	2.2179	2.2179	2.2498	2.2498
C3	1.4993	1.4993		2.2816	2.3398	2.3398	1.0917	3.2725	1.0968	2.6329
C4	1.4993	1.4993	2.2816		2.3398	2.3398	3.2725	1.0917	2.6329	1.0968
H5	1.0836	2.3250	2.3398	2.3398		2.8170	2.6840	2.6840	3.1887	3.1887
H6	2.3250	1.0836	2.3398	2.3398	2.8170		2.6840	2.6840	3.1887	3.1887
H7	2.2179	2.2179	1.0917	3.2725	2.6840	2.6840		4.1713	1.8361	3.7209
H8	2.2179	2.2179	3.2725	1.0917	2.6840	2.6840	4.1713		3.7209	1.8361
H9	2.2498	2.2498	1.0968	2.6329	3.1887	3.1887	1.8361	3.7209		2.5110
H10	2.2498	2.2498	2.6329	1.0968	3.1887	3.1887	3.7209	1.8361	2.5110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.939	C1	C2	C4	59.939
C1	C2	H6	127.355	C1	C3	C2	60.122
C1	C3	H7	116.868	C1	C3	H9	119.323
C1	C4	C2	60.122	C1	C4	H8	116.868
C1	C4	H10	119.323	C2	C1	C3	59.939
C2	C1	C4	59.939	C2	C1	H5	127.355
C2	C3	H7	116.868	C2	C3	H9	119.323
C2	C4	H8	116.868	C2	C4	H10	119.323
C3	C1	C4	99.088	C3	C1	H5	129.181
C3	C2	C4	99.088	C3	C2	H6	129.181
C4	C1	H5	129.181	C4	C2	H6	129.181
H7	C3	H9	114.061	H8	C4	H10	114.061

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

using model chemistry: B97D3/6-311G*

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	-0.184
2	C	-0.184
3	C	-0.400
4	C	-0.400
5	H	0.193
6	H	0.193
7	H	0.201
8	H	0.201
9	H	0.191
10	H	0.191

<r²>	62.907
(<r²>)^1/2	7.931

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

using model chemistry: B97D3/6-311G*

States and conformations

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