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	hartrees
Energy at 0K	-155.076949
Energy at 298.15K	-155.083290
HF Energy	-155.076949
Nuclear repulsion energy	115.183313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3308	3191	1.21
2	A₁	3206	3093	22.13
3	A₁	3107	2998	35.12
4	A₁	1560	1505	0.87
5	A₁	1259	1214	1.12
6	A₁	1109	1070	0.09
7	A₁	845	815	0.82
8	A₁	789	761	16.01
9	A₁	445	429	2.43
10	A₂	1199	1157	0.00
11	A₂	1112	1073	0.00
12	A₂	955	921	0.00
13	A₂	800	772	0.00
14	B₁	3290	3174	1.63
15	B₁	1171	1130	27.37
16	B₁	1166	1125	15.51
17	B₁	1022	986	1.54
18	B₁	736	710	55.72
19	B₂	3207	3095	8.35
20	B₂	3109	3000	29.42
21	B₂	1530	1477	0.08
22	B₂	1288	1243	0.03
23	B₂	1077	1040	1.13
24	B₂	956	923	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.754	0.000	-0.338
C2	-0.754	0.000	-0.338
C3	0.000	1.144	0.324
C4	0.000	-1.144	0.324
H5	1.488	0.000	-1.122
H6	-1.488	0.000	-1.122
H7	0.000	2.092	-0.205
H8	0.000	-2.092	-0.205
H9	0.000	1.217	1.411
H10	0.000	-1.217	1.411

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5083	1.5218	1.5218	1.0738	2.3750	2.2283	2.2283	2.2601	2.2601
C2	1.5083		1.5218	1.5218	2.3750	1.0738	2.2283	2.2283	2.2601	2.2601
C3	1.5218	1.5218		2.2876	2.3694	2.3694	1.0862	3.2792	1.0889	2.5987
C4	1.5218	1.5218	2.2876		2.3694	2.3694	3.2792	1.0862	2.5987	1.0889
H5	1.0738	2.3750	2.3694	2.3694		2.9754	2.7265	2.7265	3.1797	3.1797
H6	2.3750	1.0738	2.3694	2.3694	2.9754		2.7265	2.7265	3.1797	3.1797
H7	2.2283	2.2283	1.0862	3.2792	2.7265	2.7265		4.1850	1.8373	3.6826
H8	2.2283	2.2283	3.2792	1.0862	2.7265	2.7265	4.1850		3.6826	1.8373
H9	2.2601	2.2601	1.0889	2.5987	3.1797	3.1797	1.8373	3.6826		2.4339
H10	2.2601	2.2601	2.5987	1.0889	3.1797	3.1797	3.6826	1.8373	2.4339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.292	C1	C2	C4	60.292
C1	C2	H6	133.088	C1	C3	C2	59.416
C1	C3	H7	116.393	C1	C3	H9	119.001
C1	C4	C2	59.416	C1	C4	H8	116.393
C1	C4	H10	119.001	C2	C1	C3	60.292
C2	C1	C4	60.292	C2	C1	H5	133.088
C2	C3	H7	116.393	C2	C3	H9	119.001
C2	C4	H8	116.393	C2	C4	H10	119.001
C3	C1	C4	97.459	C3	C1	H5	131.030
C3	C2	C4	97.459	C3	C2	H6	131.030
C4	C1	H5	131.030	C4	C2	H6	131.030
H7	C3	H9	115.285	H8	C4	H10	115.285

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

using model chemistry: B3LYP/3-21G

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	-0.258
2	C	-0.258
3	C	-0.311
4	C	-0.311
5	H	0.180
6	H	0.180
7	H	0.198
8	H	0.198
9	H	0.191
10	H	0.191

<r²>	63.427
(<r²>)^1/2	7.964

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

using model chemistry: B3LYP/3-21G

States and conformations

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