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	hartrees
Energy at 0K	-155.947737
Energy at 298.15K	-155.954102
HF Energy	-155.947737
Nuclear repulsion energy	116.741115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3134	1.31
2	A₁	3198	3054	21.77
3	A₁	3088	2949	52.13
4	A₁	1546	1476	0.36
5	A₁	1303	1245	2.64
6	A₁	1122	1072	0.15
7	A₁	881	841	0.03
8	A₁	716	684	6.50
9	A₁	447	427	1.13
10	A₂	1196	1143	0.00
11	A₂	1088	1039	0.00
12	A₂	937	895	0.00
13	A₂	865	826	0.00
14	B₁	3269	3122	3.09
15	B₁	1181	1128	14.19
16	B₁	1137	1086	13.68
17	B₁	1019	974	4.49
18	B₁	759	725	77.26
19	B₂	3200	3056	11.71
20	B₂	3094	2955	41.66
21	B₂	1508	1441	0.04
22	B₂	1330	1270	0.15
23	B₂	1111	1061	1.07
24	B₂	965	921	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	0.000	-0.323
C2	-0.737	0.000	-0.323
C3	0.000	1.131	0.315
C4	0.000	-1.131	0.315
H5	1.440	0.000	-1.139
H6	-1.440	0.000	-1.139
H7	0.000	2.077	-0.216
H8	0.000	-2.077	-0.216
H9	0.000	1.227	1.401
H10	0.000	-1.227	1.401

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4737	1.4929	1.4929	1.0769	2.3247	2.2065	2.2065	2.2406	2.2406
C2	1.4737		1.4929	1.4929	2.3247	1.0769	2.2065	2.2065	2.2406	2.2406
C3	1.4929	1.4929		2.2612	2.3380	2.3380	1.0857	3.2515	1.0898	2.5954
C4	1.4929	1.4929	2.2612		2.3380	2.3380	3.2515	1.0857	2.5954	1.0898
H5	1.0769	2.3247	2.3380	2.3380		2.8802	2.6905	2.6905	3.1668	3.1668
H6	2.3247	1.0769	2.3380	2.3380	2.8802		2.6905	2.6905	3.1668	3.1668
H7	2.2065	2.2065	1.0857	3.2515	2.6905	2.6905		4.1542	1.8272	3.6786
H8	2.2065	2.2065	3.2515	1.0857	2.6905	2.6905	4.1542		3.6786	1.8272
H9	2.2406	2.2406	1.0898	2.5954	3.1668	3.1668	1.8272	3.6786		2.4538
H10	2.2406	2.2406	2.5954	1.0898	3.1668	3.1668	3.6786	1.8272	2.4538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.424	C1	C2	C4	60.424
C1	C2	H6	130.768	C1	C3	C2	59.151
C1	C3	H7	116.793	C1	C3	H9	119.530
C1	C4	C2	59.151	C1	C4	H8	116.793
C1	C4	H10	119.530	C2	C1	C3	60.424
C2	C1	C4	60.424	C2	C1	H5	130.768
C2	C3	H7	116.793	C2	C3	H9	119.530
C2	C4	H8	116.793	C2	C4	H10	119.530
C3	C1	C4	98.456	C3	C1	H5	130.253
C3	C2	C4	98.456	C3	C2	H6	130.253
C4	C1	H5	130.253	C4	C2	H6	130.253
H7	C3	H9	114.259	H8	C4	H10	114.259

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

using model chemistry: wB97X-D/TZVP

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	-0.001
2	C	-0.001
3	C	-0.400
4	C	-0.400
5	H	0.146
6	H	0.146
7	H	0.131
8	H	0.131
9	H	0.124
10	H	0.124

<r²>	62.260
(<r²>)^1/2	7.891

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

using model chemistry: wB97X-D/TZVP

States and conformations

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