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	hartrees
Energy at 0K	-194.698994
Energy at 298.15K
HF Energy	-193.916955
Nuclear repulsion energy	177.776063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3123	2976
2	A₁'	3058	2915
3	A₁'	1535	1463
4	A₁'	1128	1075
5	A₁'	915	872
6	A₁"	989	942
7	A₂'	3122	2976
8	A₂'	944	900
9	A₂"	3116	2970
10	A₂"	1253	1194
11	A₂"	843	804
12	E'	3129	2982
12	E'	3129	2982
13	E'	3053	2910
13	E'	3053	2910
14	E'	1487	1417
14	E'	1486	1416
15	E'	1260	1201
15	E'	1260	1201
16	E'	1108	1056
16	E'	1107	1055
17	E'	901	859
17	E'	901	859
18	E'	533	508
18	E'	532	507
19	E"	1200	1144
19	E"	1200	1143
20	E"	1145	1091
20	E"	1145	1091
21	E"	1018	970
21	E"	1018	970
22	E"	792	755
22	E"	792	755

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.950
C2	0.000	1.247	0.000
C3	1.080	-0.624	0.000
C4	-1.080	-0.624	0.000
C5	0.000	0.000	-0.950
H6	0.000	0.000	2.054
H7	0.000	0.000	-2.054
H8	0.916	1.868	0.000
H9	-0.916	1.868	0.000
H10	1.159	-1.727	0.000
H11	2.075	-0.141	0.000
H12	-2.075	-0.141	0.000
H13	-1.159	-1.727	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5678	1.5678	1.5678	1.9002	1.1039	3.0042	2.2868	2.2868	2.2868	2.2868	2.2868	2.2868
C2	1.5678		2.1601	2.1601	1.5678	2.4030	2.4030	1.1063	1.1063	3.1921	2.4965	2.4965	3.1921
C3	1.5678	2.1601		2.1601	1.5678	2.4030	2.4030	2.4965	3.1921	1.1063	1.1063	3.1921	2.4965
C4	1.5678	2.1601	2.1601		1.5678	2.4030	2.4030	3.1921	2.4965	2.4965	3.1921	1.1063	1.1063
C5	1.9002	1.5678	1.5678	1.5678		3.0042	1.1039	2.2868	2.2868	2.2868	2.2868	2.2868	2.2868
H6	1.1039	2.4030	2.4030	2.4030	3.0042		4.1081	2.9233	2.9233	2.9233	2.9233	2.9233	2.9233
H7	3.0042	2.4030	2.4030	2.4030	1.1039	4.1081		2.9233	2.9233	2.9233	2.9233	2.9233	2.9233
H8	2.2868	1.1063	2.4965	3.1921	2.2868	2.9233	2.9233		1.8319	3.6027	2.3187	3.6027	4.1506
H9	2.2868	1.1063	3.1921	2.4965	2.2868	2.9233	2.9233	1.8319		4.1506	3.6027	2.3187	3.6027
H10	2.2868	3.1921	1.1063	2.4965	2.2868	2.9233	2.9233	3.6027	4.1506		1.8319	3.6027	2.3187
H11	2.2868	2.4965	1.1063	3.1921	2.2868	2.9233	2.9233	2.3187	3.6027	1.8319		4.1506	3.6027
H12	2.2868	2.4965	3.1921	1.1063	2.2868	2.9233	2.9233	3.6027	2.3187	3.6027	4.1506		1.8319
H13	2.2868	3.1921	2.4965	1.1063	2.2868	2.9233	2.9233	4.1506	3.6027	2.3187	3.6027	1.8319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.604	C1	C2	H8	116.494
C1	C2	H9	116.494	C1	C3	C5	74.604
C1	C3	H10	116.494	C1	C3	H11	116.494
C1	C4	C5	74.604	C1	C4	H12	116.494
C1	C4	H13	116.494	C2	C1	C3	87.084
C2	C1	C4	87.084	C2	C1	H6	127.302
C2	C5	C3	87.084	C2	C5	C4	87.084
C2	C5	H7	127.302	C3	C1	C4	87.084
C3	C1	H6	127.302	C3	C5	C4	87.084
C3	C5	H7	127.302	C4	C1	H6	127.302
C4	C5	H7	127.302	C5	C2	H8	116.494
C5	C2	H9	116.494	C5	C3	H10	116.494
C5	C3	H11	116.494	C5	C4	H12	116.494
C5	C4	H13	116.494	H8	C2	H9	111.777
H10	C3	H11	111.776	H12	C4	H13	111.776

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

using model chemistry: QCISD(T)/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: QCISD(T)/cc-pVDZ

States and conformations

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