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	hartrees
Energy at 0K	-155.979679
Energy at 298.15K	-155.985969
HF Energy	-155.979679
Nuclear repulsion energy	116.249209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3125	6.54
2	A₁	3152	3046	28.98
3	A₁	3049	2946	71.20
4	A₁	1542	1490	0.22
5	A₁	1301	1257	2.22
6	A₁	1114	1077	0.08
7	A₁	862	833	0.17
8	A₁	679	656	6.66
9	A₁	422	407	1.51
10	A₂	1187	1147	0.00
11	A₂	1083	1047	0.00
12	A₂	927	896	0.00
13	A₂	854	826	0.00
14	B₁	3221	3112	9.58
15	B₁	1177	1137	13.44
16	B₁	1138	1100	15.16
17	B₁	1009	975	3.54
18	B₁	745	720	76.66
19	B₂	3154	3048	21.28
20	B₂	3051	2948	54.99
21	B₂	1504	1453	0.03
22	B₂	1321	1276	0.01
23	B₂	1112	1074	0.55
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	2.3266	2.2149	2.2149	2.2458	2.2458
C2	1.4970		1.4984	1.4984	2.3266	1.0793	2.2149	2.2149	2.2458	2.2458
C3	1.4984	1.4984		2.2759	2.3388	2.3388	1.0874	3.2654	1.0921	2.6209
C4	1.4984	1.4984	2.2759		2.3388	2.3388	3.2654	1.0874	2.6209	1.0921
H5	1.0793	2.3266	2.3388	2.3388		2.8379	2.6871	2.6871	3.1792	3.1792
H6	2.3266	1.0793	2.3388	2.3388	2.8379		2.6871	2.6871	3.1792	3.1792
H7	2.2149	2.2149	1.0874	3.2654	2.6871	2.6871		4.1657	1.8272	3.7052
H8	2.2149	2.2149	3.2654	1.0874	2.6871	2.6871	4.1657		3.7052	1.8272
H9	2.2458	2.2458	1.0921	2.6209	3.1792	3.1792	1.8272	3.7052		2.4942
H10	2.2458	2.2458	2.6209	1.0921	3.1792	3.1792	3.7052	1.8272	2.4942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.030	C1	C2	C4	60.030
C1	C2	H6	128.400	C1	C3	C2	59.940
C1	C3	H7	116.977	C1	C3	H9	119.381
C1	C4	C2	59.940	C1	C4	H8	116.977
C1	C4	H10	119.381	C2	C1	C3	60.030
C2	C1	C4	60.030	C2	C1	H5	128.400
C2	C3	H7	116.977	C2	C3	H9	119.381
C2	C4	H8	116.977	C2	C4	H10	119.381
C3	C1	C4	98.829	C3	C1	H5	129.563
C3	C2	C4	98.829	C3	C2	H6	129.563
C4	C1	H5	129.563	C4	C2	H6	129.563
H7	C3	H9	113.926	H8	C4	H10	113.926

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

using model chemistry: B3LYPultrafine/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>	62.827
(<r²>)^1/2	7.926

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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