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	hartrees
Energy at 0K	-155.786715
Energy at 298.15K	-155.792934
HF Energy	-155.786715
Nuclear repulsion energy	116.005251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3146	2.07
2	A₁	3098	3063	20.13
3	A₁	2988	2954	58.34
4	A₁	1481	1464	0.41
5	A₁	1268	1254	2.69
6	A₁	1079	1067	0.09
7	A₁	858	848	0.11
8	A₁	664	656	5.65
9	A₁	410	406	1.17
10	A₂	1140	1127	0.00
11	A₂	1048	1036	0.00
12	A₂	905	895	0.00
13	A₂	833	823	0.00
14	B₁	3169	3133	4.82
15	B₁	1134	1121	9.88
16	B₁	1101	1088	19.30
17	B₁	967	957	3.17
18	B₁	738	730	70.59
19	B₂	3100	3066	12.74
20	B₂	2992	2958	46.24
21	B₂	1442	1426	0.00
22	B₂	1279	1265	0.01
23	B₂	1079	1067	0.87
24	B₂	926	916	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.748	0.000	-0.318
C2	-0.748	0.000	-0.318
C3	0.000	1.137	0.314
C4	0.000	-1.137	0.314
H5	1.430	0.000	-1.162
H6	-1.430	0.000	-1.162
H7	0.000	2.090	-0.223
H8	0.000	-2.090	-0.223
H9	0.000	1.233	1.409
H10	0.000	-1.233	1.409

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4966	1.5008	1.5008	1.0854	2.3363	2.2220	2.2220	2.2495	2.2495
C2	1.4966		1.5008	1.5008	2.3363	1.0854	2.2220	2.2220	2.2495	2.2495
C3	1.5008	1.5008		2.2748	2.3490	2.3490	1.0937	3.2719	1.0988	2.6110
C4	1.5008	1.5008	2.2748		2.3490	2.3490	3.2719	1.0937	2.6110	1.0988
H5	1.0854	2.3363	2.3490	2.3490		2.8599	2.7009	2.7009	3.1898	3.1898
H6	2.3363	1.0854	2.3490	2.3490	2.8599		2.7009	2.7009	3.1898	3.1898
H7	2.2220	2.2220	1.0937	3.2719	2.7009	2.7009		4.1801	1.8433	3.7022
H8	2.2220	2.2220	3.2719	1.0937	2.7009	2.7009	4.1801		3.7022	1.8433
H9	2.2495	2.2495	1.0988	2.6110	3.1898	3.1898	1.8433	3.7022		2.4660
H10	2.2495	2.2495	2.6110	1.0988	3.1898	3.1898	3.7022	1.8433	2.4660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.093	C1	C2	C4	60.093
C1	C2	H6	128.902	C1	C3	C2	59.814
C1	C3	H7	116.962	C1	C3	H9	119.022
C1	C4	C2	59.814	C1	C4	H8	116.962
C1	C4	H10	119.022	C2	C1	C3	60.093
C2	C1	C4	60.093	C2	C1	H5	128.902
C2	C3	H7	116.962	C2	C3	H9	119.022
C2	C4	H8	116.962	C2	C4	H10	119.022
C3	C1	C4	98.549	C3	C1	H5	129.836
C3	C2	C4	98.549	C3	C2	H6	129.836
C4	C1	H5	129.836	C4	C2	H6	129.836
H7	C3	H9	114.429	H8	C4	H10	114.429

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

using model chemistry: PBEPBE/TZVP

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	0.013
2	C	0.013
3	C	-0.401
4	C	-0.401
5	H	0.140
6	H	0.140
7	H	0.124
8	H	0.124
9	H	0.124
10	H	0.124

<r²>	63.037
(<r²>)^1/2	7.940

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

using model chemistry: PBEPBE/TZVP

States and conformations

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