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	hartrees
Energy at 0K	-194.735396
Energy at 298.15K
HF Energy	-193.949080
Nuclear repulsion energy	179.042349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3140	3140	0.00
2	A₁'	3076	3076	0.00
3	A₁'	1579	1579	0.00
4	A₁'	1149	1149	0.00
5	A₁'	930	930	0.00
6	A₁"	1015	1015	0.00
7	A₂'	3133	3133	0.00
8	A₂'	979	979	0.00
9	A₂"	3134	3134	118.80
10	A₂"	1284	1284	34.01
11	A₂"	864	864	5.45
12	E'	3140	3140	68.66
12	E'	3140	3140	68.66
13	E'	3070	3070	73.48
13	E'	3070	3070	73.48
14	E'	1531	1531	0.08
14	E'	1531	1531	0.08
15	E'	1284	1284	1.66
15	E'	1284	1284	1.66
16	E'	1134	1134	0.43
16	E'	1134	1134	0.43
17	E'	920	920	0.40
17	E'	920	920	0.40
18	E'	553	553	0.18
18	E'	553	553	0.18
19	E"	1232	1232	0.00
19	E"	1232	1232	0.00
20	E"	1171	1171	0.00
20	E"	1171	1171	0.00
21	E"	1041	1041	0.00
21	E"	1041	1041	0.00
22	E"	811	811	0.00
22	E"	811	811	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.943
C2	0.000	1.240	0.000
C3	1.074	-0.620	0.000
C4	-1.074	-0.620	0.000
C5	0.000	0.000	-0.943
H6	0.000	0.000	2.036
H7	0.000	0.000	-2.036
H8	0.907	1.854	0.000
H9	-0.907	1.854	0.000
H10	1.152	-1.713	0.000
H11	2.059	-0.141	0.000
H12	-2.059	-0.141	0.000
H13	-1.152	-1.713	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5579	1.5579	1.5579	1.8862	1.0928	2.9790	2.2695	2.2695	2.2695	2.2695	2.2695	2.2695
C2	1.5579		2.1476	2.1476	1.5579	2.3838	2.3838	1.0957	1.0957	3.1696	2.4798	2.4798	3.1696
C3	1.5579	2.1476		2.1476	1.5579	2.3838	2.3838	2.4798	3.1696	1.0956	1.0957	3.1696	2.4798
C4	1.5579	2.1476	2.1476		1.5579	2.3838	2.3838	3.1696	2.4798	2.4798	3.1696	1.0957	1.0956
C5	1.8862	1.5579	1.5579	1.5579		2.9790	1.0928	2.2695	2.2695	2.2695	2.2695	2.2695	2.2695
H6	1.0928	2.3838	2.3838	2.3838	2.9790		4.0718	2.8993	2.8993	2.8993	2.8993	2.8993	2.8993
H7	2.9790	2.3838	2.3838	2.3838	1.0928	4.0718		2.8993	2.8993	2.8993	2.8993	2.8993	2.8993
H8	2.2695	1.0957	2.4798	3.1696	2.2695	2.8993	2.8993		1.8145	3.5754	2.3043	3.5754	4.1189
H9	2.2695	1.0957	3.1696	2.4798	2.2695	2.8993	2.8993	1.8145		4.1189	3.5754	2.3043	3.5754
H10	2.2695	3.1696	1.0956	2.4798	2.2695	2.8993	2.8993	3.5754	4.1189		1.8145	3.5754	2.3043
H11	2.2695	2.4798	1.0957	3.1696	2.2695	2.8993	2.8993	2.3043	3.5754	1.8145		4.1189	3.5754
H12	2.2695	2.4798	3.1696	1.0957	2.2695	2.8993	2.8993	3.5754	2.3043	3.5754	4.1189		1.8145
H13	2.2695	3.1696	2.4798	1.0956	2.2695	2.8993	2.8993	4.1189	3.5754	2.3043	3.5754	1.8145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.513	C1	C2	H8	116.502
C1	C2	H9	116.502	C1	C3	C5	74.513
C1	C3	H10	116.502	C1	C3	H11	116.502
C1	C4	C5	74.513	C1	C4	H12	116.502
C1	C4	H13	116.502	C2	C1	C3	87.149
C2	C1	C4	87.149	C2	C1	H6	127.257
C2	C5	C3	87.149	C2	C5	C4	87.149
C2	C5	H7	127.257	C3	C1	C4	87.149
C3	C1	H6	127.257	C3	C5	C4	87.149
C3	C5	H7	127.257	C4	C1	H6	127.257
C4	C5	H7	127.257	C5	C2	H8	116.502
C5	C2	H9	116.502	C5	C3	H10	116.502
C5	C3	H11	116.502	C5	C4	H12	116.502
C5	C4	H13	116.502	H8	C2	H9	111.799
H10	C3	H11	111.799	H12	C4	H13	111.799

All results from a given calculation for C₅H₈ (Bicyclo[1.1.1]pentane)

using model chemistry: CCSD/6-311G**

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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All results from a given calculation for C5H8 (Bicyclo[1.1.1]pentane)

using model chemistry: CCSD/6-311G**

States and conformations

All results from a given calculation for C₅H₈ (Bicyclo[1.1.1]pentane)