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	hartrees
Energy at 0K	-155.790530
Energy at 298.15K	-155.796752
HF Energy	-155.790530
Nuclear repulsion energy	116.090447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3155	2.10
2	A₁	3093	3072	19.78
3	A₁	2984	2963	59.57
4	A₁	1478	1468	0.17
5	A₁	1268	1260	2.20
6	A₁	1079	1071	0.12
7	A₁	862	856	0.30
8	A₁	665	661	6.29
9	A₁	412	409	1.14
10	A₂	1137	1129	0.00
11	A₂	1040	1032	0.00
12	A₂	902	896	0.00
13	A₂	832	826	0.00
14	B₁	3164	3142	5.67
15	B₁	1133	1125	10.40
16	B₁	1094	1086	18.11
17	B₁	969	962	3.15
18	B₁	739	734	65.31
19	B₂	3096	3075	13.78
20	B₂	2989	2968	46.71
21	B₂	1436	1426	0.00
22	B₂	1279	1270	0.01
23	B₂	1075	1068	0.69
24	B₂	921	915	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.747	0.000	-0.319
C2	-0.747	0.000	-0.319
C3	0.000	1.136	0.314
C4	0.000	-1.136	0.314
H5	1.432	0.000	-1.159
H6	-1.432	0.000	-1.159
H7	0.000	2.089	-0.221
H8	0.000	-2.089	-0.221
H9	0.000	1.229	1.408
H10	0.000	-1.229	1.408

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4941	1.5002	1.5002	1.0841	2.3354	2.2209	2.2209	2.2478	2.2478
C2	1.4941		1.5002	1.5002	2.3354	1.0841	2.2209	2.2209	2.2478	2.2478
C3	1.5002	1.5002		2.2728	2.3481	2.3481	1.0926	3.2696	1.0978	2.6064
C4	1.5002	1.5002	2.2728		2.3481	2.3481	3.2696	1.0926	2.6064	1.0978
H5	1.0841	2.3354	2.3481	2.3481		2.8638	2.7012	2.7012	3.1865	3.1865
H6	2.3354	1.0841	2.3481	2.3481	2.8638		2.7012	2.7012	3.1865	3.1865
H7	2.2209	2.2209	1.0926	3.2696	2.7012	2.7012		4.1783	1.8418	3.6966
H8	2.2209	2.2209	3.2696	1.0926	2.7012	2.7012	4.1783		3.6966	1.8418
H9	2.2478	2.2478	1.0978	2.6064	3.1865	3.1865	1.8418	3.6966		2.4586
H10	2.2478	2.2478	2.6064	1.0978	3.1865	3.1865	3.6966	1.8418	2.4586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.135	C1	C2	C4	60.135
C1	C2	H6	129.177	C1	C3	C2	59.731
C1	C3	H7	116.992	C1	C3	H9	118.995
C1	C4	C2	59.731	C1	C4	H8	116.992
C1	C4	H10	118.995	C2	C1	C3	60.135
C2	C1	C4	60.135	C2	C1	H5	129.177
C2	C3	H7	116.992	C2	C3	H9	118.995
C2	C4	H8	116.992	C2	C4	H10	118.995
C3	C1	C4	98.490	C3	C1	H5	129.928
C3	C2	C4	98.490	C3	C2	H6	129.928
C4	C1	H5	129.928	C4	C2	H6	129.928
H7	C3	H9	114.457	H8	C4	H10	114.457

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.094
2	C	-0.094
3	C	-0.178
4	C	-0.178
5	H	0.110
6	H	0.110
7	H	0.079
8	H	0.079
9	H	0.082
10	H	0.082

<r²>	62.928
(<r²>)^1/2	7.933

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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