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	hartrees
Energy at 0K	-155.743921
Energy at 298.15K	-155.750132
HF Energy	-155.743921
Nuclear repulsion energy	115.749546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3152	2.71
2	A₁	3110	3067	21.47
3	A₁	2999	2958	57.03
4	A₁	1497	1476	0.13
5	A₁	1280	1263	1.39
6	A₁	1084	1069	0.00
7	A₁	865	854	0.83
8	A₁	660	651	7.76
9	A₁	408	402	1.35
10	A₂	1147	1132	0.00
11	A₂	1046	1032	0.00
12	A₂	913	901	0.00
13	A₂	837	826	0.00
14	B₁	3183	3139	7.07
15	B₁	1144	1128	11.95
16	B₁	1105	1090	11.38
17	B₁	970	957	1.76
18	B₁	750	739	60.37
19	B₂	3112	3070	14.44
20	B₂	3002	2960	44.34
21	B₂	1455	1435	0.29
22	B₂	1297	1279	0.02
23	B₂	1087	1072	0.52
24	B₂	929	916	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.750	0.000	-0.318
C2	-0.750	0.000	-0.318
C3	0.000	1.139	0.314
C4	0.000	-1.139	0.314
H5	1.438	0.000	-1.161
H6	-1.438	0.000	-1.161
H7	0.000	2.094	-0.225
H8	0.000	-2.094	-0.225
H9	0.000	1.243	1.411
H10	0.000	-1.243	1.411

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5008	1.5033	1.5033	1.0881	2.3455	2.2268	2.2268	2.2573	2.2573
C2	1.5008		1.5033	1.5033	2.3455	1.0881	2.2268	2.2268	2.2573	2.2573
C3	1.5033	1.5033		2.2785	2.3540	2.3540	1.0967	3.2783	1.1020	2.6223
C4	1.5033	1.5033	2.2785		2.3540	2.3540	3.2783	1.0967	2.6223	1.1020
H5	1.0881	2.3455	2.3540	2.3540		2.8765	2.7076	2.7076	3.1979	3.1979
H6	2.3455	1.0881	2.3540	2.3540	2.8765		2.7076	2.7076	3.1979	3.1979
H7	2.2268	2.2268	1.0967	3.2783	2.7076	2.7076		4.1889	1.8445	3.7165
H8	2.2268	2.2268	3.2783	1.0967	2.7076	2.7076	4.1889		3.7165	1.8445
H9	2.2573	2.2573	1.1020	2.6223	3.1979	3.1979	1.8445	3.7165		2.4851
H10	2.2573	2.2573	2.6223	1.1020	3.1979	3.1979	3.7165	1.8445	2.4851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.053	C1	C2	C4	60.053
C1	C2	H6	129.208	C1	C3	C2	59.893
C1	C3	H7	116.978	C1	C3	H9	119.293
C1	C4	C2	59.893	C1	C4	H8	116.978
C1	C4	H10	119.293	C2	C1	C3	60.053
C2	C1	C4	60.053	C2	C1	H5	129.208
C2	C3	H7	116.978	C2	C3	H9	119.293
C2	C4	H8	116.978	C2	C4	H10	119.293
C3	C1	C4	98.549	C3	C1	H5	129.872
C3	C2	C4	98.549	C3	C2	H6	129.872
C4	C1	H5	129.872	C4	C2	H6	129.872
H7	C3	H9	114.050	H8	C4	H10	114.050

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

using model chemistry: PBEPBE/6-31G**

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	-0.082
2	C	-0.082
3	C	-0.258
4	C	-0.258
5	H	0.113
6	H	0.113
7	H	0.117
8	H	0.117
9	H	0.110
10	H	0.110

<r²>	62.862
(<r²>)^1/2	7.929

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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