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	hartrees
Energy at 0K	-194.697405
Energy at 298.15K
HF Energy	-193.918115
Nuclear repulsion energy	179.305994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3168	3005
2	A₁'	3107	2947
3	A₁'	1596	1514
4	A₁'	1145	1086
5	A₁'	928	880
6	A₁"	1018	965
7	A₂'	3168	3005
8	A₂'	984	933
9	A₂"	3162	2999
10	A₂"	1288	1222
11	A₂"	863	818
12	E'	3175	3011
12	E'	3175	3011
13	E'	3102	2942
13	E'	3101	2942
14	E'	1548	1468
14	E'	1547	1468
15	E'	1291	1224
15	E'	1291	1224
16	E'	1139	1080
16	E'	1139	1080
17	E'	921	874
17	E'	921	874
18	E'	551	523
18	E'	550	522
19	E"	1239	1175
19	E"	1239	1175
20	E"	1175	1114
20	E"	1175	1114
21	E"	1050	996
21	E"	1050	996
22	E"	809	767
22	E"	809	767

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.942
C2	0.000	1.239	0.000
C3	1.073	-0.619	0.000
C4	-1.073	-0.619	0.000
C5	0.000	0.000	-0.942
H6	0.000	0.000	2.032
H7	0.000	0.000	-2.032
H8	0.904	1.853	0.000
H9	-0.904	1.853	0.000
H10	1.153	-1.709	0.000
H11	2.056	-0.144	0.000
H12	-2.056	-0.144	0.000
H13	-1.153	-1.709	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5560	1.5560	1.5560	1.8835	1.0900	2.9735	2.2663	2.2663	2.2663	2.2663	2.2663	2.2663
C2	1.5560		2.1455	2.1455	1.5560	2.3796	2.3796	1.0924	1.0924	3.1649	2.4779	2.4779	3.1649
C3	1.5560	2.1455		2.1455	1.5560	2.3796	2.3796	2.4779	3.1649	1.0924	1.0924	3.1649	2.4779
C4	1.5560	2.1455	2.1455		1.5560	2.3796	2.3796	3.1649	2.4779	2.4779	3.1649	1.0924	1.0924
C5	1.8835	1.5560	1.5560	1.5560		2.9735	1.0900	2.2663	2.2663	2.2663	2.2663	2.2663	2.2663
H6	1.0900	2.3796	2.3796	2.3796	2.9735		4.0635	2.8943	2.8943	2.8943	2.8943	2.8943	2.8943
H7	2.9735	2.3796	2.3796	2.3796	1.0900	4.0635		2.8943	2.8943	2.8943	2.8943	2.8943	2.8943
H8	2.2663	1.0924	2.4779	3.1649	2.2663	2.8943	2.8943		1.8070	3.5703	2.3055	3.5703	4.1126
H9	2.2663	1.0924	3.1649	2.4779	2.2663	2.8943	2.8943	1.8070		4.1126	3.5703	2.3055	3.5703
H10	2.2663	3.1649	1.0924	2.4779	2.2663	2.8943	2.8943	3.5703	4.1126		1.8070	3.5703	2.3055
H11	2.2663	2.4779	1.0924	3.1649	2.2663	2.8943	2.8943	2.3055	3.5703	1.8070		4.1126	3.5703
H12	2.2663	2.4779	3.1649	1.0924	2.2663	2.8943	2.8943	3.5703	2.3055	3.5703	4.1126		1.8070
H13	2.2663	3.1649	2.4779	1.0924	2.2663	2.8943	2.8943	4.1126	3.5703	2.3055	3.5703	1.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.489	C1	C2	H8	116.582
C1	C2	H9	116.582	C1	C3	C5	74.489
C1	C3	H10	116.582	C1	C3	H11	116.582
C1	C4	C5	74.489	C1	C4	H12	116.582
C1	C4	H13	116.582	C2	C1	C3	87.166
C2	C1	C4	87.166	C2	C1	H6	127.245
C2	C5	C3	87.166	C2	C5	C4	87.166
C2	C5	H7	127.245	C3	C1	C4	87.166
C3	C1	H6	127.245	C3	C5	C4	87.166
C3	C5	H7	127.245	C4	C1	H6	127.245
C4	C5	H7	127.245	C5	C2	H8	116.582
C5	C2	H9	116.582	C5	C3	H10	116.582
C5	C3	H11	116.582	C5	C4	H12	116.582
C5	C4	H13	116.582	H8	C2	H9	111.597
H10	C3	H11	111.597	H12	C4	H13	111.597

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

using model chemistry: CCSD(T)/6-31G**

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(T)/6-31G**

States and conformations

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