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	hartrees
Energy at 0K	-155.814141
Energy at 298.15K	-155.820496
HF Energy	-155.814141
Nuclear repulsion energy	116.968088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3140	1.04
2	A₁	3182	3058	19.79
3	A₁	3072	2952	53.26
4	A₁	1529	1469	0.24
5	A₁	1318	1267	2.25
6	A₁	1116	1072	0.11
7	A₁	908	872	0.34
8	A₁	705	678	7.28
9	A₁	430	414	1.11
10	A₂	1180	1134	0.00
11	A₂	1080	1038	0.00
12	A₂	935	899	0.00
13	A₂	869	835	0.00
14	B₁	3254	3127	3.53
15	B₁	1179	1133	11.54
16	B₁	1133	1089	16.12
17	B₁	1011	971	4.43
18	B₁	772	742	69.72
19	B₂	3184	3060	11.45
20	B₂	3077	2957	42.75
21	B₂	1485	1427	0.04
22	B₂	1332	1280	0.02
23	B₂	1108	1065	0.94
24	B₂	950	913	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	0.000	-0.322
C2	-0.738	0.000	-0.322
C3	0.000	1.127	0.315
C4	0.000	-1.127	0.315
H5	1.430	0.000	-1.147
H6	-1.430	0.000	-1.147
H7	0.000	2.076	-0.211
H8	0.000	-2.076	-0.211
H9	0.000	1.211	1.402
H10	0.000	-1.211	1.402

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4770	1.4899	1.4899	1.0769	2.3203	2.2062	2.2062	2.2321	2.2321
C2	1.4770		1.4899	1.4899	2.3203	1.0769	2.2062	2.2062	2.2321	2.2321
C3	1.4899	1.4899		2.2532	2.3349	2.3349	1.0853	3.2455	1.0902	2.5781
C4	1.4899	1.4899	2.2532		2.3349	2.3349	3.2455	1.0853	2.5781	1.0902
H5	1.0769	2.3203	2.3349	2.3349		2.8601	2.6890	2.6890	3.1637	3.1637
H6	2.3203	1.0769	2.3349	2.3349	2.8601		2.6890	2.6890	3.1637	3.1637
H7	2.2062	2.2062	1.0853	3.2455	2.6890	2.6890		4.1520	1.8301	3.6615
H8	2.2062	2.2062	3.2455	1.0853	2.6890	2.6890	4.1520		3.6615	1.8301
H9	2.2321	2.2321	1.0902	2.5781	3.1637	3.1637	1.8301	3.6615		2.4223
H10	2.2321	2.2321	2.5781	1.0902	3.1637	3.1637	3.6615	1.8301	2.4223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.286	C1	C2	C4	60.286
C1	C2	H6	129.957	C1	C3	C2	59.428
C1	C3	H7	117.029	C1	C3	H9	118.983
C1	C4	C2	59.428	C1	C4	H8	117.029
C1	C4	H10	118.983	C2	C1	C3	60.286
C2	C1	C4	60.286	C2	C1	H5	129.957
C2	C3	H7	117.029	C2	C3	H9	118.983
C2	C4	H8	117.029	C2	C4	H10	118.983
C3	C1	C4	98.256	C3	C1	H5	130.225
C3	C2	C4	98.256	C3	C2	H6	130.225
C4	C1	H5	130.225	C4	C2	H6	130.225
H7	C3	H9	114.540	H8	C4	H10	114.540

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

using model chemistry: PBE1PBE/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	-0.105
2	C	-0.105
3	C	-0.213
4	C	-0.213
5	H	0.127
6	H	0.127
7	H	0.096
8	H	0.096
9	H	0.094
10	H	0.094

<r²>	62.066
(<r²>)^1/2	7.878

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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