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	hartrees
Energy at 0K	-155.964310
Energy at 298.15K	-155.970589
HF Energy	-155.964310
Nuclear repulsion energy	115.861272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3153	2.49
2	A₁	3169	3075	23.52
3	A₁	3056	2966	60.01
4	A₁	1518	1473	0.07
5	A₁	1290	1252	2.51
6	A₁	1100	1067	0.19
7	A₁	858	833	0.04
8	A₁	681	661	5.78
9	A₁	420	407	1.07
10	A₂	1171	1136	0.00
11	A₂	1065	1033	0.00
12	A₂	912	885	0.00
13	A₂	846	821	0.00
14	B₁	3236	3140	4.09
15	B₁	1157	1123	13.27
16	B₁	1118	1085	12.95
17	B₁	995	965	4.41
18	B₁	736	715	70.49
19	B₂	3171	3078	14.27
20	B₂	3059	2969	48.13
21	B₂	1479	1435	0.00
22	B₂	1309	1271	0.12
23	B₂	1097	1064	0.57
24	B₂	940	912	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.750	0.000	-0.317
C2	-0.750	0.000	-0.317
C3	0.000	1.140	0.314
C4	0.000	-1.140	0.314
H5	1.432	0.000	-1.160
H6	-1.432	0.000	-1.160
H7	0.000	2.091	-0.225
H8	0.000	-2.091	-0.225
H9	0.000	1.242	1.406
H10	0.000	-1.242	1.406

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4995	1.5034	1.5034	1.0846	2.3391	2.2229	2.2229	2.2525	2.2525
C2	1.4995		1.5034	1.5034	2.3391	1.0846	2.2229	2.2229	2.2525	2.2525
C3	1.5034	1.5034		2.2806	2.3502	2.3502	1.0926	3.2756	1.0973	2.6207
C4	1.5034	1.5034	2.2806		2.3502	2.3502	3.2756	1.0926	2.6207	1.0973
H5	1.0846	2.3391	2.3502	2.3502		2.8644	2.7011	2.7011	3.1905	3.1905
H6	2.3391	1.0846	2.3502	2.3502	2.8644		2.7011	2.7011	3.1905	3.1905
H7	2.2229	2.2229	1.0926	3.2756	2.7011	2.7011		4.1813	1.8393	3.7104
H8	2.2229	2.2229	3.2756	1.0926	2.7011	2.7011	4.1813		3.7104	1.8393
H9	2.2525	2.2525	1.0973	2.6207	3.1905	3.1905	1.8393	3.7104		2.4835
H10	2.2525	2.2525	2.6207	1.0973	3.1905	3.1905	3.7104	1.8393	2.4835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.087	C1	C2	C4	60.087
C1	C2	H6	128.994	C1	C3	C2	59.826
C1	C3	H7	116.918	C1	C3	H9	119.201
C1	C4	C2	59.826	C1	C4	H8	116.918
C1	C4	H10	119.201	C2	C1	C3	60.087
C2	C1	C4	60.087	C2	C1	H5	128.994
C2	C3	H7	116.918	C2	C3	H9	119.201
C2	C4	H8	116.918	C2	C4	H10	119.201
C3	C1	C4	98.660	C3	C1	H5	129.782
C3	C2	C4	98.660	C3	C2	H6	129.782
C4	C1	H5	129.782	C4	C2	H6	129.782
H7	C3	H9	114.260	H8	C4	H10	114.260

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

using model chemistry: B3LYP/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	0.849
2	C	0.849
3	C	1.096
4	C	1.096
5	H	-0.700
6	H	-0.700
7	H	-0.652
8	H	-0.652
9	H	-0.593
10	H	-0.593

<r²>	63.285
(<r²>)^1/2	7.955

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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