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	hartrees
Energy at 0K	-194.672196
Energy at 298.15K
HF Energy	-193.917666
Nuclear repulsion energy	178.188861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3144	3017	0.00
2	A₁'	3079	2954	0.00
3	A₁'	1551	1488	0.00
4	A₁'	1143	1097	0.00
5	A₁'	926	888	0.00
6	A₁"	1000	960	0.00
7	A₂'	3140	3013	0.00
8	A₂'	956	917	0.00
9	A₂"	3137	3010	108.49
10	A₂"	1272	1220	25.99
11	A₂"	858	823	4.21
12	E'	3147	3019	62.15
12	E'	3147	3019	62.15
13	E'	3073	2948	70.31
13	E'	3073	2948	70.31
14	E'	1501	1440	0.03
14	E'	1501	1440	0.03
15	E'	1279	1227	1.26
15	E'	1279	1227	1.26
16	E'	1120	1074	0.60
16	E'	1120	1074	0.60
17	E'	915	878	0.36
17	E'	915	878	0.36
18	E'	541	519	0.19
18	E'	541	519	0.19
19	E"	1217	1168	0.00
19	E"	1217	1168	0.00
20	E"	1162	1115	0.00
20	E"	1162	1115	0.00
21	E"	1030	989	0.00
21	E"	1030	989	0.00
22	E"	805	773	0.00
22	E"	805	773	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	2.049
H7	0.000	0.000	-2.049
H8	0.914	1.865	0.000
H9	-0.914	1.865	0.000
H10	1.158	-1.724	0.000
H11	2.072	-0.141	0.000
H12	-2.072	-0.141	0.000
H13	-1.158	-1.724	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5638	1.5638	1.5638	1.8947	1.1021	2.9967	2.2823	2.2823	2.2823	2.2823	2.2823	2.2823
C2	1.5638		2.1550	2.1550	1.5638	2.3975	2.3975	1.1045	1.1045	3.1857	2.4920	2.4920	3.1857
C3	1.5638	2.1550		2.1550	1.5638	2.3975	2.3975	2.4920	3.1857	1.1045	1.1045	3.1857	2.4920
C4	1.5638	2.1550	2.1550		1.5638	2.3975	2.3975	3.1857	2.4920	2.4920	3.1857	1.1045	1.1045
C5	1.8947	1.5638	1.5638	1.5638		2.9967	1.1021	2.2823	2.2823	2.2823	2.2823	2.2823	2.2823
H6	1.1021	2.3975	2.3975	2.3975	2.9967		4.0988	2.9174	2.9174	2.9174	2.9174	2.9174	2.9174
H7	2.9967	2.3975	2.3975	2.3975	1.1021	4.0988		2.9174	2.9174	2.9174	2.9174	2.9174	2.9174
H8	2.2823	1.1045	2.4920	3.1857	2.2823	2.9174	2.9174		1.8276	3.5964	2.3157	3.5964	4.1432
H9	2.2823	1.1045	3.1857	2.4920	2.2823	2.9174	2.9174	1.8276		4.1432	3.5964	2.3157	3.5964
H10	2.2823	3.1857	1.1045	2.4920	2.2823	2.9174	2.9174	3.5964	4.1432		1.8276	3.5964	2.3157
H11	2.2823	2.4920	1.1045	3.1857	2.2823	2.9174	2.9174	2.3157	3.5964	1.8276		4.1432	3.5964
H12	2.2823	2.4920	3.1857	1.1045	2.2823	2.9174	2.9174	3.5964	2.3157	3.5964	4.1432		1.8276
H13	2.2823	3.1857	2.4920	1.1045	2.2823	2.9174	2.9174	4.1432	3.5964	2.3157	3.5964	1.8276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.572	C1	C2	H8	116.543
C1	C2	H9	116.543	C1	C3	C5	74.572
C1	C3	H10	116.543	C1	C3	H11	116.543
C1	C4	C5	74.572	C1	C4	H12	116.543
C1	C4	H13	116.543	C2	C1	C3	87.106
C2	C1	C4	87.106	C2	C1	H6	127.286
C2	C5	C3	87.106	C2	C5	C4	87.106
C2	C5	H7	127.286	C3	C1	C4	87.106
C3	C1	H6	127.286	C3	C5	C4	87.106
C3	C5	H7	127.286	C4	C1	H6	127.286
C4	C5	H7	127.286	C5	C2	H8	116.543
C5	C2	H9	116.543	C5	C3	H10	116.543
C5	C3	H11	116.543	C5	C4	H12	116.543
C5	C4	H13	116.543	H8	C2	H9	111.657
H10	C3	H11	111.658	H12	C4	H13	111.658

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

using model chemistry: QCISD/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/cc-pVDZ

States and conformations

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