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	hartrees
Energy at 0K	-194.859797
Energy at 298.15K
HF Energy	-193.974334
Nuclear repulsion energy	179.751711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3153	3153	0.00
2	A₁'	3084	3084	0.00
3	A₁'	1573	1573	0.00
4	A₁'	1143	1143	0.00
5	A₁'	926	926	0.00
6	A₁"	1019	1019	0.00
7	A₂'	3141	3141	0.00
8	A₂'	973	973	0.00
9	A₂"	3147	3147	107.71
10	A₂"	1278	1278	35.44
11	A₂"	866	866	4.90
12	E'	3147	3147	59.92
12	E'	3147	3147	59.92
13	E'	3078	3078	71.86
13	E'	3078	3078	71.86
14	E'	1523	1523	0.41
14	E'	1523	1523	0.41
15	E'	1290	1290	1.78
15	E'	1290	1290	1.78
16	E'	1133	1133	0.46
16	E'	1133	1133	0.46
17	E'	923	923	0.53
17	E'	923	923	0.53
18	E'	544	544	0.15
18	E'	544	544	0.15
19	E"	1236	1236	0.00
19	E"	1236	1236	0.00
20	E"	1171	1171	0.00
20	E"	1171	1171	0.00
21	E"	1049	1049	0.00
21	E"	1049	1049	0.00
22	E"	808	808	0.00
22	E"	808	808	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.939
C2	0.000	1.236	0.000
C3	1.071	-0.618	0.000
C4	-1.071	-0.618	0.000
C5	0.000	0.000	-0.939
H6	0.000	0.000	2.025
H7	0.000	0.000	-2.025
H8	0.903	1.846	0.000
H9	-0.903	1.846	0.000
H10	1.147	-1.705	0.000
H11	2.050	-0.141	0.000
H12	-2.050	-0.141	0.000
H13	-1.147	-1.705	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5525	1.5525	1.5525	1.8780	1.0865	2.9645	2.2594	2.2594	2.2594	2.2594	2.2594	2.2594
C2	1.5525		2.1413	2.1413	1.5525	2.3730	2.3730	1.0895	1.0895	3.1571	2.4699	2.4699	3.1571
C3	1.5525	2.1413		2.1413	1.5525	2.3730	2.3730	2.4699	3.1571	1.0895	1.0895	3.1571	2.4699
C4	1.5525	2.1413	2.1413		1.5525	2.3730	2.3730	3.1571	2.4699	2.4699	3.1571	1.0895	1.0895
C5	1.8780	1.5525	1.5525	1.5525		2.9645	1.0865	2.2594	2.2594	2.2594	2.2594	2.2594	2.2594
H6	1.0865	2.3730	2.3730	2.3730	2.9645		4.0510	2.8854	2.8854	2.8854	2.8854	2.8854	2.8854
H7	2.9645	2.3730	2.3730	2.3730	1.0865	4.0510		2.8854	2.8854	2.8854	2.8854	2.8854	2.8854
H8	2.2594	1.0895	2.4699	3.1571	2.2594	2.8854	2.8854		1.8057	3.5594	2.2947	3.5594	4.1004
H9	2.2594	1.0895	3.1571	2.4699	2.2594	2.8854	2.8854	1.8057		4.1004	3.5594	2.2947	3.5594
H10	2.2594	3.1571	1.0895	2.4699	2.2594	2.8854	2.8854	3.5594	4.1004		1.8057	3.5594	2.2947
H11	2.2594	2.4699	1.0895	3.1571	2.2594	2.8854	2.8854	2.2947	3.5594	1.8057		4.1004	3.5594
H12	2.2594	2.4699	3.1571	1.0895	2.2594	2.8854	2.8854	3.5594	2.2947	3.5594	4.1004		1.8057
H13	2.2594	3.1571	2.4699	1.0895	2.2594	2.8854	2.8854	4.1004	3.5594	2.2947	3.5594	1.8057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.436	C1	C2	H8	116.470
C1	C2	H9	116.470	C1	C3	C5	74.436
C1	C3	H10	116.469	C1	C3	H11	116.470
C1	C4	C5	74.436	C1	C4	H12	116.470
C1	C4	H13	116.469	C2	C1	C3	87.205
C2	C1	C4	87.205	C2	C1	H6	127.218
C2	C5	C3	87.205	C2	C5	C4	87.205
C2	C5	H7	127.218	C3	C1	C4	87.205
C3	C1	H6	127.218	C3	C5	C4	87.205
C3	C5	H7	127.218	C4	C1	H6	127.218
C4	C5	H7	127.218	C5	C2	H8	116.470
C5	C2	H9	116.470	C5	C3	H10	116.469
C5	C3	H11	116.470	C5	C4	H12	116.470
C5	C4	H13	116.469	H8	C2	H9	111.928
H10	C3	H11	111.928	H12	C4	H13	111.928

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

using model chemistry: CCSD/Def2TZVPP

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/Def2TZVPP

States and conformations

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