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	hartrees
Energy at 0K	-194.651441
Energy at 298.15K
HF Energy	-193.924267
Nuclear repulsion energy	178.344791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3147	3018	0.00
2	A₁'	3078	2952	0.00
3	A₁'	1542	1479	0.00
4	A₁'	1131	1085	0.00
5	A₁'	907	870	0.00
6	A₁"	995	954	0.00
7	A₂'	3153	3024	0.00
8	A₂'	948	909	0.00
9	A₂"	3142	3014	112.39
10	A₂"	1237	1186	35.72
11	A₂"	853	818	4.04
12	E'	3157	3028	59.48
12	E'	3157	3028	59.48
13	E'	3075	2949	75.91
13	E'	3075	2949	75.91
14	E'	1490	1429	0.38
14	E'	1490	1429	0.38
15	E'	1250	1199	2.44
15	E'	1250	1199	2.44
16	E'	1105	1060	0.56
16	E'	1105	1060	0.56
17	E'	911	874	0.35
17	E'	911	874	0.35
18	E'	538	515	0.07
18	E'	538	515	0.07
19	E"	1199	1150	0.00
19	E"	1199	1150	0.00
20	E"	1136	1090	0.00
20	E"	1136	1090	0.00
21	E"	1019	977	0.00
21	E"	1019	977	0.00
22	E"	800	768	0.00
22	E"	800	768	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.947
C2	0.000	1.244	0.000
C3	1.077	-0.622	0.000
C4	-1.077	-0.622	0.000
C5	0.000	0.000	-0.947
H6	0.000	0.000	2.047
H7	0.000	0.000	-2.047
H8	0.914	1.860	0.000
H9	-0.914	1.860	0.000
H10	1.154	-1.721	0.000
H11	2.067	-0.139	0.000
H12	-2.067	-0.139	0.000
H13	-1.154	-1.721	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5633	1.5633	1.5633	1.8948	1.0999	2.9948	2.2783	2.2783	2.2783	2.2783	2.2783	2.2783
C2	1.5633		2.1538	2.1538	1.5633	2.3954	2.3954	1.1019	1.1019	3.1812	2.4869	2.4869	3.1812
C3	1.5633	2.1538		2.1538	1.5633	2.3954	2.3954	2.4869	3.1812	1.1019	1.1019	3.1812	2.4869
C4	1.5633	2.1538	2.1538		1.5633	2.3954	2.3954	3.1812	2.4869	2.4869	3.1812	1.1019	1.1019
C5	1.8948	1.5633	1.5633	1.5633		2.9948	1.0999	2.2783	2.2783	2.2783	2.2783	2.2783	2.2783
H6	1.0999	2.3954	2.3954	2.3954	2.9948		4.0947	2.9129	2.9129	2.9129	2.9129	2.9129	2.9129
H7	2.9948	2.3954	2.3954	2.3954	1.0999	4.0947		2.9129	2.9129	2.9129	2.9129	2.9129	2.9129
H8	2.2783	1.1019	2.4869	3.1812	2.2783	2.9129	2.9129		1.8270	3.5888	2.3077	3.5888	4.1347
H9	2.2783	1.1019	3.1812	2.4869	2.2783	2.9129	2.9129	1.8270		4.1347	3.5888	2.3077	3.5888
H10	2.2783	3.1812	1.1019	2.4869	2.2783	2.9129	2.9129	3.5888	4.1347		1.8270	3.5888	2.3077
H11	2.2783	2.4869	1.1019	3.1812	2.2783	2.9129	2.9129	2.3077	3.5888	1.8270		4.1347	3.5888
H12	2.2783	2.4869	3.1812	1.1019	2.2783	2.9129	2.9129	3.5888	2.3077	3.5888	4.1347		1.8270
H13	2.2783	3.1812	2.4869	1.1019	2.2783	2.9129	2.9129	4.1347	3.5888	2.3077	3.5888	1.8270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.607	C1	C2	H8	116.414
C1	C2	H9	116.414	C1	C3	C5	74.607
C1	C3	H10	116.414	C1	C3	H11	116.414
C1	C4	C5	74.607	C1	C4	H12	116.414
C1	C4	H13	116.414	C2	C1	C3	87.081
C2	C1	C4	87.081	C2	C1	H6	127.303
C2	C5	C3	87.081	C2	C5	C4	87.081
C2	C5	H7	127.303	C3	C1	C4	87.081
C3	C1	H6	127.303	C3	C5	C4	87.081
C3	C5	H7	127.303	C4	C1	H6	127.303
C4	C5	H7	127.303	C5	C2	H8	116.414
C5	C2	H9	116.414	C5	C3	H10	116.414
C5	C3	H11	116.414	C5	C4	H12	116.414
C5	C4	H13	116.414	H8	C2	H9	111.992
H10	C3	H11	111.992	H12	C4	H13	111.992

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

using model chemistry: MP2/aug-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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All results from a given calculation for C5H8 (Bicyclo[1.1.1]pentane)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

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