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	hartrees
Energy at 0K	-153.940083
Energy at 298.15K	-153.946197
HF Energy	-153.940083
Nuclear repulsion energy	113.544861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3408	3153	0.46
2	A₁	3395	3141	8.81
3	A₁	3245	3002	2.28
4	A₁	1622	1501	0.04
5	A₁	1341	1241	0.10
6	A₁	1134	1050	0.00
7	A₁	907	839	4.99
8	A₁	765	708	5.95
9	A₁	449	416	1.61
10	A₂	1217	1126	0.00
11	A₂	1145	1059	0.00
12	A₂	966	894	0.00
13	A₂	888	822	0.00
14	B₁	3381	3128	9.42
15	B₁	1243	1150	18.70
16	B₁	1174	1086	0.01
17	B₁	1031	954	0.01
18	B₁	812	751	23.05
19	B₂	3396	3142	0.23
20	B₂	3248	3005	1.44
21	B₂	1584	1466	1.89
22	B₂	1371	1269	0.44
23	B₂	1106	1024	0.30
24	B₂	968	896	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.765	0.000	-0.346
C2	-0.765	0.000	-0.346
C3	0.000	1.152	0.331
C4	0.000	-1.152	0.331
H5	1.520	0.000	-1.148
H6	-1.520	0.000	-1.148
H7	0.000	2.123	-0.200
H8	0.000	-2.123	-0.200
H9	0.000	1.241	1.437
H10	0.000	-1.241	1.437

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5299	1.5400	1.5400	1.1009	2.4210	2.2614	2.2614	2.3036	2.3036
C2	1.5299		1.5400	1.5400	2.4210	1.1009	2.2614	2.2614	2.3036	2.3036
C3	1.5400	1.5400		2.3044	2.4133	2.4133	1.1065	3.3180	1.1097	2.6364
C4	1.5400	1.5400	2.3044		2.4133	2.4133	3.3180	1.1065	2.6364	1.1097
H5	1.1009	2.4210	2.4133	2.4133		3.0391	2.7777	2.7777	3.2453	3.2453
H6	2.4210	1.1009	2.4133	2.4133	3.0391		2.7777	2.7777	3.2453	3.2453
H7	2.2614	2.2614	1.1065	3.3180	2.7777	2.7777		4.2461	1.8595	3.7411
H8	2.2614	2.2614	3.3180	1.1065	2.7777	2.7777	4.2461		3.7411	1.8595
H9	2.3036	2.3036	1.1097	2.6364	3.2453	3.2453	1.8595	3.7411		2.4819
H10	2.3036	2.3036	2.6364	1.1097	3.2453	3.2453	3.7411	1.8595	2.4819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.217	C1	C2	C4	60.217
C1	C2	H6	133.272	C1	C3	C2	59.567
C1	C3	H7	116.453	C1	C3	H9	119.890
C1	C4	C2	59.567	C1	C4	H8	116.453
C1	C4	H10	119.890	C2	C1	C3	60.217
C2	C1	C4	60.217	C2	C1	H5	133.272
C2	C3	H7	116.453	C2	C3	H9	119.890
C2	C4	H8	116.453	C2	C4	H10	119.890
C3	C1	C4	96.863	C3	C1	H5	131.360
C3	C2	C4	96.863	C3	C2	H6	131.360
C4	C1	H5	131.360	C4	C2	H6	131.360
H7	C3	H9	114.076	H8	C4	H10	114.076

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

using model chemistry: BLYP/STO-3G

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	-0.103
2	C	-0.103
3	C	-0.137
4	C	-0.137
5	H	0.088
6	H	0.088
7	H	0.078
8	H	0.078
9	H	0.074
10	H	0.074

<r²>	63.854
(<r²>)^1/2	7.991

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

using model chemistry: BLYP/STO-3G

States and conformations

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