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	hartrees
Energy at 0K	-155.096080
Energy at 298.15K	-155.102403
HF Energy	-155.096080
Nuclear repulsion energy	115.015624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3308	3194	1.85
2	A₁	3201	3092	23.79
3	A₁	3100	2994	39.82
4	A₁	1556	1503	0.79
5	A₁	1254	1211	1.10
6	A₁	1104	1066	0.18
7	A₁	853	824	0.68
8	A₁	785	758	17.44
9	A₁	439	424	2.62
10	A₂	1191	1151	0.00
11	A₂	1108	1070	0.00
12	A₂	952	919	0.00
13	A₂	807	779	0.00
14	B₁	3289	3176	3.31
15	B₁	1169	1129	26.63
16	B₁	1162	1122	19.17
17	B₁	1016	981	0.89
18	B₁	741	716	56.90
19	B₂	3203	3093	10.78
20	B₂	3104	2997	34.89
21	B₂	1524	1472	0.01
22	B₂	1284	1240	0.06
23	B₂	1074	1037	0.87
24	B₂	948	915	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.757	0.000	-0.342
C2	-0.757	0.000	-0.342
C3	0.000	1.142	0.327
C4	0.000	-1.142	0.327
H5	1.493	0.000	-1.125
H6	-1.493	0.000	-1.125
H7	0.000	2.095	-0.198
H8	0.000	-2.095	-0.198
H9	0.000	1.205	1.415
H10	0.000	-1.205	1.415

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5130	1.5247	1.5247	1.0748	2.3819	2.2320	2.2320	2.2609	2.2609
C2	1.5130		1.5247	1.5247	2.3819	1.0748	2.2320	2.2320	2.2609	2.2609
C3	1.5247	1.5247		2.2848	2.3751	2.3751	1.0875	3.2796	1.0903	2.5873
C4	1.5247	1.5247	2.2848		2.3751	2.3751	3.2796	1.0875	2.5873	1.0903
H5	1.0748	2.3819	2.3751	2.3751		2.9863	2.7345	2.7345	3.1831	3.1831
H6	2.3819	1.0748	2.3751	2.3751	2.9863		2.7345	2.7345	3.1831	3.1831
H7	2.2320	2.2320	1.0875	3.2796	2.7345	2.7345		4.1899	1.8424	3.6729
H8	2.2320	2.2320	3.2796	1.0875	2.7345	2.7345	4.1899		3.6729	1.8424
H9	2.2609	2.2609	1.0903	2.5873	3.1831	3.1831	1.8424	3.6729		2.4095
H10	2.2609	2.2609	2.5873	1.0903	3.1831	3.1831	3.6729	1.8424	2.4095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.252	C1	C2	C4	60.252
C1	C2	H6	133.265	C1	C3	C2	59.496
C1	C3	H7	116.407	C1	C3	H9	118.735
C1	C4	C2	59.496	C1	C4	H8	116.407
C1	C4	H10	118.735	C2	C1	C3	60.252
C2	C1	C4	60.252	C2	C1	H5	133.265
C2	C3	H7	116.407	C2	C3	H9	118.735
C2	C4	H8	116.407	C2	C4	H10	118.735
C3	C1	C4	97.055	C3	C1	H5	131.260
C3	C2	C4	97.055	C3	C2	H6	131.260
C4	C1	H5	131.260	C4	C2	H6	131.260
H7	C3	H9	115.562	H8	C4	H10	115.562

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

using model chemistry: TPSSh/3-21G*

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	-0.290
2	C	-0.290
3	C	-0.337
4	C	-0.337
5	H	0.202
6	H	0.202
7	H	0.217
8	H	0.217
9	H	0.209
10	H	0.209

<r²>	63.475
(<r²>)^1/2	7.967

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

using model chemistry: TPSSh/3-21G*

States and conformations

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