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	hartrees
Energy at 0K	-194.863880
Energy at 298.15K
HF Energy	-193.962815
Nuclear repulsion energy	179.205337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3129	2991
2	A₁'	3063	2928
3	A₁'	1570	1501
4	A₁'	1134	1084
5	A₁'	923	882
6	A₁"	994	950
7	A₂'	3123	2986
8	A₂'	973	930
9	A₂"	3123	2986
10	A₂"	1257	1202
11	A₂"	840	803
12	E'	3130	2992
12	E'	3129	2992
13	E'	3057	2923
13	E'	3057	2923
14	E'	1520	1453
14	E'	1519	1453
15	E'	1246	1191
15	E'	1246	1191
16	E'	1122	1072
16	E'	1121	1072
17	E'	895	856
17	E'	895	855
18	E'	551	527
18	E'	550	526
19	E"	1215	1161
19	E"	1215	1161
20	E"	1136	1086
20	E"	1136	1086
21	E"	1011	966
21	E"	1010	966
22	E"	788	754
22	E"	788	754

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.942
C2	0.000	1.240	0.000
C3	1.074	-0.620	0.000
C4	-1.074	-0.620	0.000
C5	0.000	0.000	-0.942
H6	0.000	0.000	2.033
H7	0.000	0.000	-2.033
H8	0.906	1.851	0.000
H9	-0.906	1.851	0.000
H10	1.150	-1.710	0.000
H11	2.056	-0.141	0.000
H12	-2.056	-0.141	0.000
H13	-1.150	-1.710	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5572	1.5572	1.5572	1.8848	1.0902	2.9751	2.2661	2.2661	2.2661	2.2661	2.2661	2.2661
C2	1.5572		2.1472	2.1472	1.5572	2.3809	2.3809	1.0930	1.0930	3.1661	2.4765	2.4765	3.1661
C3	1.5572	2.1472		2.1472	1.5572	2.3809	2.3809	2.4765	3.1661	1.0930	1.0930	3.1661	2.4765
C4	1.5572	2.1472	2.1472		1.5572	2.3809	2.3809	3.1661	2.4765	2.4765	3.1661	1.0930	1.0930
C5	1.8848	1.5572	1.5572	1.5572		2.9751	1.0902	2.2661	2.2661	2.2661	2.2661	2.2661	2.2661
H6	1.0902	2.3809	2.3809	2.3809	2.9751		4.0653	2.8946	2.8946	2.8946	2.8946	2.8946	2.8946
H7	2.9751	2.3809	2.3809	2.3809	1.0902	4.0653		2.8946	2.8946	2.8946	2.8946	2.8946	2.8946
H8	2.2661	1.0930	2.4765	3.1661	2.2661	2.8946	2.8946		1.8122	3.5695	2.2998	3.5695	4.1121
H9	2.2661	1.0930	3.1661	2.4765	2.2661	2.8946	2.8946	1.8122		4.1121	3.5695	2.2998	3.5695
H10	2.2661	3.1661	1.0930	2.4765	2.2661	2.8946	2.8946	3.5695	4.1121		1.8122	3.5695	2.2998
H11	2.2661	2.4765	1.0930	3.1661	2.2661	2.8946	2.8946	2.2998	3.5695	1.8122		4.1121	3.5695
H12	2.2661	2.4765	3.1661	1.0930	2.2661	2.8946	2.8946	3.5695	2.2998	3.5695	4.1121		1.8122
H13	2.2661	3.1661	2.4765	1.0930	2.2661	2.8946	2.8946	4.1121	3.5695	2.2998	3.5695	1.8122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.483	C1	C2	H8	116.436
C1	C2	H9	116.436	C1	C3	C5	74.483
C1	C3	H10	116.436	C1	C3	H11	116.436
C1	C4	C5	74.483	C1	C4	H12	116.436
C1	C4	H13	116.436	C2	C1	C3	87.171
C2	C1	C4	87.171	C2	C1	H6	127.242
C2	C5	C3	87.171	C2	C5	C4	87.171
C2	C5	H7	127.242	C3	C1	C4	87.171
C3	C1	H6	127.242	C3	C5	C4	87.171
C3	C5	H7	127.242	C4	C1	H6	127.242
C4	C5	H7	127.242	C5	C2	H8	116.436
C5	C2	H9	116.436	C5	C3	H10	116.436
C5	C3	H11	116.436	C5	C4	H12	116.436
C5	C4	H13	116.436	H8	C2	H9	111.994
H10	C3	H11	111.994	H12	C4	H13	111.994

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

using model chemistry: CCSD(T)=FULL/TZVP

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)=FULL/TZVP

States and conformations

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