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	hartrees
Energy at 0K	-155.979683
Energy at 298.15K	-155.985967
HF Energy	-155.979683
Nuclear repulsion energy	116.249461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3126	6.56
2	A₁	3153	3047	28.82
3	A₁	3049	2946	71.32
4	A₁	1540	1488	0.22
5	A₁	1300	1256	2.25
6	A₁	1113	1076	0.07
7	A₁	863	834	0.17
8	A₁	677	654	6.65
9	A₁	417	403	1.47
10	A₂	1187	1147	0.00
11	A₂	1083	1047	0.00
12	A₂	927	896	0.00
13	A₂	855	826	0.00
14	B₁	3221	3113	9.59
15	B₁	1177	1137	13.15
16	B₁	1138	1100	15.33
17	B₁	1008	974	3.53
18	B₁	745	720	76.87
19	B₂	3155	3049	21.51
20	B₂	3051	2948	54.65
21	B₂	1504	1453	0.03
22	B₂	1321	1276	0.01
23	B₂	1111	1074	0.54
24	B₂	957	925	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.749	0.000	-0.313
C2	-0.749	0.000	-0.313
C3	0.000	1.138	0.311
C4	0.000	-1.138	0.311
H5	1.419	0.000	-1.159
H6	-1.419	0.000	-1.159
H7	0.000	2.083	-0.227
H8	0.000	-2.083	-0.227
H9	0.000	1.247	1.398
H10	0.000	-1.247	1.398

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4970	1.4984	1.4984	1.0793	2.3264	2.2150	2.2150	2.2457	2.2457
C2	1.4970		1.4984	1.4984	2.3264	1.0793	2.2150	2.2150	2.2457	2.2457
C3	1.4984	1.4984		2.2759	2.3388	2.3388	1.0874	3.2655	1.0921	2.6206
C4	1.4984	1.4984	2.2759		2.3388	2.3388	3.2655	1.0874	2.6206	1.0921
H5	1.0793	2.3264	2.3388	2.3388		2.8372	2.6872	2.6872	3.1792	3.1792
H6	2.3264	1.0793	2.3388	2.3388	2.8372		2.6872	2.6872	3.1792	3.1792
H7	2.2150	2.2150	1.0874	3.2655	2.6872	2.6872		4.1658	1.8272	3.7049
H8	2.2150	2.2150	3.2655	1.0874	2.6872	2.6872	4.1658		3.7049	1.8272
H9	2.2457	2.2457	1.0921	2.6206	3.1792	3.1792	1.8272	3.7049		2.4935
H10	2.2457	2.2457	2.6206	1.0921	3.1792	3.1792	3.7049	1.8272	2.4935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.030	C1	C2	C4	60.030
C1	C2	H6	128.378	C1	C3	C2	59.939
C1	C3	H7	116.986	C1	C3	H9	119.367
C1	C4	C2	59.939	C1	C4	H8	116.986
C1	C4	H10	119.367	C2	C1	C3	60.030
C2	C1	C4	60.030	C2	C1	H5	128.378
C2	C3	H7	116.986	C2	C3	H9	119.367
C2	C4	H8	116.986	C2	C4	H10	119.367
C3	C1	C4	98.827	C3	C1	H5	129.560
C3	C2	C4	98.827	C3	C2	H6	129.560
C4	C1	H5	129.560	C4	C2	H6	129.560
H7	C3	H9	113.934	H8	C4	H10	113.934

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

using model chemistry: B3LYP/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	-0.189
2	C	-0.189
3	C	-0.422
4	C	-0.422
5	H	0.204
6	H	0.204
7	H	0.208
8	H	0.208
9	H	0.199
10	H	0.199

<r²>	62.826
(<r²>)^1/2	7.926

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

using model chemistry: B3LYP/6-311G*

States and conformations

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