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	hartrees
Energy at 0K	-155.782738
Energy at 298.15K	-155.789061
HF Energy	-155.782738
Nuclear repulsion energy	116.341924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3147	0.95
2	A₁	3194	3073	21.23
3	A₁	3076	2958	50.31
4	A₁	1514	1457	0.14
5	A₁	1316	1266	2.04
6	A₁	1107	1064	0.05
7	A₁	903	869	0.72
8	A₁	690	664	6.55
9	A₁	425	409	1.11
10	A₂	1171	1127	0.00
11	A₂	1070	1030	0.00
12	A₂	933	898	0.00
13	A₂	868	835	0.00
14	B₁	3258	3134	3.19
15	B₁	1177	1132	10.67
16	B₁	1125	1082	10.84
17	B₁	996	958	4.25
18	B₁	772	743	68.68
19	B₂	3197	3075	10.82
20	B₂	3080	2963	40.52
21	B₂	1464	1409	0.00
22	B₂	1336	1285	0.00
23	B₂	1102	1060	0.89
24	B₂	939	903	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.744	0.000	-0.320
C2	-0.744	0.000	-0.320
C3	0.000	1.131	0.315
C4	0.000	-1.131	0.315
H5	1.438	0.000	-1.157
H6	-1.438	0.000	-1.157
H7	0.000	2.086	-0.221
H8	0.000	-2.086	-0.221
H9	0.000	1.224	1.411
H10	0.000	-1.224	1.411

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4880	1.4952	1.4952	1.0869	2.3366	2.2169	2.2169	2.2465	2.2465
C2	1.4880		1.4952	1.4952	2.3366	1.0869	2.2169	2.2169	2.2465	2.2465
C3	1.4952	1.4952		2.2619	2.3477	2.3477	1.0949	3.2612	1.1000	2.5971
C4	1.4952	1.4952	2.2619		2.3477	2.3477	3.2612	1.0949	2.5971	1.1000
H5	1.0869	2.3366	2.3477	2.3477		2.8753	2.7009	2.7009	3.1870	3.1870
H6	2.3366	1.0869	2.3477	2.3477	2.8753		2.7009	2.7009	3.1870	3.1870
H7	2.2169	2.2169	1.0949	3.2612	2.7009	2.7009		4.1719	1.8454	3.6898
H8	2.2169	2.2169	3.2612	1.0949	2.7009	2.7009	4.1719		3.6898	1.8454
H9	2.2465	2.2465	1.1000	2.5971	3.1870	3.1870	1.8454	3.6898		2.4471
H10	2.2465	2.2465	2.5971	1.1000	3.1870	3.1870	3.6898	1.8454	2.4471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.159	C1	C2	C4	60.159
C1	C2	H6	129.658	C1	C3	C2	59.681
C1	C3	H7	116.881	C1	C3	H9	119.128
C1	C4	C2	59.681	C1	C4	H8	116.881
C1	C4	H10	119.128	C2	C1	C3	60.159
C2	C1	C4	60.159	C2	C1	H5	129.658
C2	C3	H7	116.881	C2	C3	H9	119.128
C2	C4	H8	116.881	C2	C4	H10	119.128
C3	C1	C4	98.293	C3	C1	H5	130.125
C3	C2	C4	98.293	C3	C2	H6	130.125
C4	C1	H5	130.125	C4	C2	H6	130.125
H7	C3	H9	114.447	H8	C4	H10	114.447

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.125
2	C	-0.125
3	C	0.027
4	C	0.027
5	H	0.020
6	H	0.020
7	H	0.042
8	H	0.042
9	H	0.036
10	H	0.036

<r²>	62.506
(<r²>)^1/2	7.906

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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