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	hartrees
Energy at 0K	-155.637265
Energy at 298.15K	-155.643616
HF Energy	-155.515905
Nuclear repulsion energy	115.224172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3318	3318	2.87
2	A₁	3221	3221	31.39
3	A₁	3120	3120	47.65
4	A₁	1578	1578	0.47
5	A₁	1292	1292	1.57
6	A₁	1130	1130	0.02
7	A₁	839	839	0.14
8	A₁	736	736	11.47
9	A₁	430	430	1.92
10	A₂	1222	1222	0.00
11	A₂	1146	1146	0.00
12	A₂	956	956	0.00
13	A₂	843	843	0.00
14	B₁	3302	3302	2.53
15	B₁	1204	1204	28.75
16	B₁	1176	1176	0.58
17	B₁	1044	1044	3.15
18	B₁	754	754	65.42
19	B₂	3222	3222	12.30
20	B₂	3122	3122	35.78
21	B₂	1550	1550	0.00
22	B₂	1331	1331	0.32
23	B₂	1111	1111	1.26
24	B₂	986	986	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.759	0.000	-0.323
C2	-0.759	0.000	-0.323
C3	0.000	1.147	0.315
C4	0.000	-1.147	0.315
H5	1.463	0.000	-1.137
H6	-1.463	0.000	-1.137
H7	0.000	2.095	-0.216
H8	0.000	-2.095	-0.216
H9	0.000	1.250	1.400
H10	0.000	-1.250	1.400

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5177	1.5163	1.5163	1.0768	2.3668	2.2311	2.2311	2.2601	2.2601
C2	1.5177		1.5163	1.5163	2.3668	1.0768	2.2311	2.2311	2.2601	2.2601
C3	1.5163	1.5163		2.2946	2.3595	2.3595	1.0869	3.2859	1.0901	2.6314
C4	1.5163	1.5163	2.2946		2.3595	2.3595	3.2859	1.0869	2.6314	1.0901
H5	1.0768	2.3668	2.3595	2.3595		2.9269	2.7168	2.7168	3.1849	3.1849
H6	2.3668	1.0768	2.3595	2.3595	2.9269		2.7168	2.7168	3.1849	3.1849
H7	2.2311	2.2311	1.0869	3.2859	2.7168	2.7168		4.1908	1.8243	3.7155
H8	2.2311	2.2311	3.2859	1.0869	2.7168	2.7168	4.1908		3.7155	1.8243
H9	2.2601	2.2601	1.0901	2.6314	3.1849	3.1849	1.8243	3.7155		2.4999
H10	2.2601	2.2601	2.6314	1.0901	3.1849	3.1849	3.7155	1.8243	2.4999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.971	C1	C2	C4	59.971
C1	C2	H6	130.871	C1	C3	C2	60.058
C1	C3	H7	117.022	C1	C3	H9	119.354
C1	C4	C2	60.058	C1	C4	H8	117.022
C1	C4	H10	119.354	C2	C1	C3	59.971
C2	C1	C4	59.971	C2	C1	H5	130.871
C2	C3	H7	117.022	C2	C3	H9	119.354
C2	C4	H8	117.022	C2	C4	H10	119.354
C3	C1	C4	98.334	C3	C1	H5	130.217
C3	C2	C4	98.334	C3	C2	H6	130.217
C4	C1	H5	130.217	C4	C2	H6	130.217
H7	C3	H9	113.861	H8	C4	H10	113.861

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

using model chemistry: B2PLYP/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	-0.132
2	C	-0.132
3	C	-0.298
4	C	-0.298
5	H	0.150
6	H	0.150
7	H	0.142
8	H	0.142
9	H	0.137
10	H	0.137

<r²>	63.617
(<r²>)^1/2	7.976

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

using model chemistry: B2PLYP/6-31G

States and conformations

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