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	hartrees
Energy at 0K	-155.988145
Energy at 298.15K	-155.994422
HF Energy	-155.988145
Nuclear repulsion energy	115.948330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3142	4.25
2	A₁	3165	3061	26.79
3	A₁	3050	2951	69.39
4	A₁	1527	1477	0.01
5	A₁	1297	1255	2.60
6	A₁	1101	1065	0.11
7	A₁	876	847	0.14
8	A₁	666	644	5.64
9	A₁	408	395	0.97
10	A₂	1172	1134	0.00
11	A₂	1066	1031	0.00
12	A₂	921	891	0.00
13	A₂	854	826	0.00
14	B₁	3234	3128	6.92
15	B₁	1165	1126	11.26
16	B₁	1122	1085	12.76
17	B₁	992	960	3.27
18	B₁	751	726	70.95
19	B₂	3168	3064	19.15
20	B₂	3054	2954	55.00
21	B₂	1488	1439	0.26
22	B₂	1317	1274	0.13
23	B₂	1101	1065	0.41
24	B₂	935	904	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.750	0.000	-0.319
C2	-0.750	0.000	-0.319
C3	0.000	1.137	0.315
C4	0.000	-1.137	0.315
H5	1.432	0.000	-1.162
H6	-1.432	0.000	-1.162
H7	0.000	2.089	-0.221
H8	0.000	-2.089	-0.221
H9	0.000	1.232	1.408
H10	0.000	-1.232	1.408

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4998	1.5022	1.5022	1.0846	2.3394	2.2217	2.2217	2.2501	2.2501
C2	1.4998		1.5022	1.5022	2.3394	1.0846	2.2217	2.2217	2.2501	2.2501
C3	1.5022	1.5022		2.2736	2.3506	2.3506	1.0926	3.2700	1.0975	2.6086
C4	1.5022	1.5022	2.2736		2.3506	2.3506	3.2700	1.0926	2.6086	1.0975
H5	1.0846	2.3394	2.3506	2.3506		2.8647	2.7022	2.7022	3.1899	3.1899
H6	2.3394	1.0846	2.3506	2.3506	2.8647		2.7022	2.7022	3.1899	3.1899
H7	2.2217	2.2217	1.0926	3.2700	2.7022	2.7022		4.1780	1.8409	3.6987
H8	2.2217	2.2217	3.2700	1.0926	2.7022	2.7022	4.1780		3.6987	1.8409
H9	2.2501	2.2501	1.0975	2.6086	3.1899	3.1899	1.8409	3.6987		2.4632
H10	2.2501	2.2501	2.6086	1.0975	3.1899	3.1899	3.6987	1.8409	2.4632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.052	C1	C2	C4	60.052
C1	C2	H6	128.993	C1	C3	C2	59.896
C1	C3	H7	116.911	C1	C3	H9	119.068
C1	C4	C2	59.896	C1	C4	H8	116.911
C1	C4	H10	119.068	C2	C1	C3	60.052
C2	C1	C4	60.052	C2	C1	H5	128.993
C2	C3	H7	116.911	C2	C3	H9	119.068
C2	C4	H8	116.911	C2	C4	H10	119.068
C3	C1	C4	98.356	C3	C1	H5	129.952
C3	C2	C4	98.356	C3	C2	H6	129.952
C4	C1	H5	129.952	C4	C2	H6	129.952
H7	C3	H9	114.405	H8	C4	H10	114.405

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.702
2	C	0.702
3	C	0.752
4	C	0.752
5	H	-0.537
6	H	-0.537
7	H	-0.478
8	H	-0.478
9	H	-0.439
10	H	-0.439

<r²>	62.995
(<r²>)^1/2	7.937

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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