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	hartrees
Energy at 0K	-154.889055
Energy at 298.15K	-154.895453
HF Energy	-154.889055
Nuclear repulsion energy	115.510784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3340	3207	0.31
2	A₁	3233	3105	18.82
3	A₁	3129	3005	29.65
4	A₁	1556	1494	1.78
5	A₁	1276	1225	0.98
6	A₁	1120	1076	0.10
7	A₁	881	847	2.34
8	A₁	808	776	17.81
9	A₁	459	440	2.70
10	A₂	1202	1155	0.00
11	A₂	1115	1070	0.00
12	A₂	961	923	0.00
13	A₂	829	797	0.00
14	B₁	3321	3189	0.56
15	B₁	1180	1134	20.44
16	B₁	1170	1123	31.20
17	B₁	1028	988	1.79
18	B₁	762	732	59.92
19	B₂	3235	3106	5.76
20	B₂	3133	3009	25.53
21	B₂	1522	1462	0.63
22	B₂	1301	1249	0.00
23	B₂	1087	1044	1.39
24	B₂	957	919	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.751	0.000	-0.342
C2	-0.751	0.000	-0.342
C3	0.000	1.137	0.326
C4	0.000	-1.137	0.326
H5	1.491	0.000	-1.119
H6	-1.491	0.000	-1.119
H7	0.000	2.089	-0.197
H8	0.000	-2.089	-0.197
H9	0.000	1.197	1.414
H10	0.000	-1.197	1.414

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5014	1.5170	1.5170	1.0738	2.3731	2.2249	2.2249	2.2535	2.2535
C2	1.5014		1.5170	1.5170	2.3731	1.0738	2.2249	2.2249	2.2535	2.2535
C3	1.5170	1.5170		2.2733	2.3674	2.3674	1.0868	3.2681	1.0895	2.5746
C4	1.5170	1.5170	2.2733		2.3674	2.3674	3.2681	1.0868	2.5746	1.0895
H5	1.0738	2.3731	2.3674	2.3674		2.9829	2.7277	2.7277	3.1738	3.1738
H6	2.3731	1.0738	2.3674	2.3674	2.9829		2.7277	2.7277	3.1738	3.1738
H7	2.2249	2.2249	1.0868	3.2681	2.7277	2.7277		4.1788	1.8415	3.6597
H8	2.2249	2.2249	3.2681	1.0868	2.7277	2.7277	4.1788		3.6597	1.8415
H9	2.2535	2.2535	1.0895	2.5746	3.1738	3.1738	1.8415	3.6597		2.3937
H10	2.2535	2.2535	2.5746	1.0895	3.1738	3.1738	3.6597	1.8415	2.3937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.341	C1	C2	C4	60.341
C1	C2	H6	133.621	C1	C3	C2	59.318
C1	C3	H7	116.428	C1	C3	H9	118.746
C1	C4	C2	59.318	C1	C4	H8	116.428
C1	C4	H10	118.746	C2	C1	C3	60.341
C2	C1	C4	60.341	C2	C1	H5	133.621
C2	C3	H7	116.428	C2	C3	H9	118.746
C2	C4	H8	116.428	C2	C4	H10	118.746
C3	C1	C4	97.050	C3	C1	H5	131.303
C3	C2	C4	97.050	C3	C2	H6	131.303
C4	C1	H5	131.303	C4	C2	H6	131.303
H7	C3	H9	115.589	H8	C4	H10	115.589

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

using model chemistry: PBE1PBE/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	-0.298
2	C	-0.298
3	C	-0.363
4	C	-0.363
5	H	0.213
6	H	0.213
7	H	0.228
8	H	0.228
9	H	0.220
10	H	0.220

<r²>	63.052
(<r²>)^1/2	7.941

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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