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	hartrees
Energy at 0K	-194.855256
Energy at 298.15K
HF Energy	-193.974403
Nuclear repulsion energy	179.833159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3162	3162	0.00
2	A₁'	3091	3091	0.00
3	A₁'	1576	1576	0.00
4	A₁'	1147	1147	0.00
5	A₁'	927	927	0.00
6	A₁"	1021	1021	0.00
7	A₂'	3152	3152	0.00
8	A₂'	976	976	0.00
9	A₂"	3156	3156	103.66
10	A₂"	1282	1282	36.46
11	A₂"	870	870	5.10
12	E'	3157	3157	57.54
12	E'	3157	3157	57.54
13	E'	3086	3086	69.08
13	E'	3086	3086	69.08
14	E'	1526	1526	0.51
14	E'	1526	1526	0.51
15	E'	1294	1294	1.92
15	E'	1294	1294	1.92
16	E'	1135	1135	0.44
16	E'	1135	1135	0.44
17	E'	927	927	0.55
17	E'	927	927	0.55
18	E'	546	546	0.17
18	E'	546	546	0.17
19	E"	1239	1239	0.00
19	E"	1239	1239	0.00
20	E"	1174	1174	0.00
20	E"	1174	1174	0.00
21	E"	1051	1051	0.00
21	E"	1051	1051	0.00
22	E"	812	812	0.00
22	E"	812	812	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.939
C2	0.000	1.236	0.000
C3	1.070	-0.618	0.000
C4	-1.070	-0.618	0.000
C5	0.000	0.000	-0.939
H6	0.000	0.000	2.025
H7	0.000	0.000	-2.025
H8	0.902	1.845	0.000
H9	-0.902	1.845	0.000
H10	1.147	-1.704	0.000
H11	2.049	-0.141	0.000
H12	-2.049	-0.141	0.000
H13	-1.147	-1.704	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5518	1.5518	1.5518	1.8771	1.0860	2.9631	2.2584	2.2584	2.2584	2.2584	2.2584	2.2584
C2	1.5518		2.1403	2.1403	1.5518	2.3719	2.3719	1.0890	1.0890	3.1557	2.4689	2.4689	3.1557
C3	1.5518	2.1403		2.1403	1.5518	2.3719	2.3719	2.4689	3.1557	1.0890	1.0890	3.1557	2.4689
C4	1.5518	2.1403	2.1403		1.5518	2.3719	2.3719	3.1557	2.4689	2.4689	3.1557	1.0890	1.0890
C5	1.8771	1.5518	1.5518	1.5518		2.9631	1.0860	2.2584	2.2584	2.2584	2.2584	2.2584	2.2584
H6	1.0860	2.3719	2.3719	2.3719	2.9631		4.0491	2.8842	2.8842	2.8842	2.8842	2.8842	2.8842
H7	2.9631	2.3719	2.3719	2.3719	1.0860	4.0491		2.8842	2.8842	2.8842	2.8842	2.8842	2.8842
H8	2.2584	1.0890	2.4689	3.1557	2.2584	2.8842	2.8842		1.8049	3.5579	2.2937	3.5579	4.0986
H9	2.2584	1.0890	3.1557	2.4689	2.2584	2.8842	2.8842	1.8049		4.0986	3.5579	2.2937	3.5579
H10	2.2584	3.1557	1.0890	2.4689	2.2584	2.8842	2.8842	3.5579	4.0986		1.8049	3.5579	2.2937
H11	2.2584	2.4689	1.0890	3.1557	2.2584	2.8842	2.8842	2.2937	3.5579	1.8049		4.0986	3.5579
H12	2.2584	2.4689	3.1557	1.0890	2.2584	2.8842	2.8842	3.5579	2.2937	3.5579	4.0986		1.8049
H13	2.2584	3.1557	2.4689	1.0890	2.2584	2.8842	2.8842	4.0986	3.5579	2.2937	3.5579	1.8049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.435	C1	C2	H8	116.471
C1	C2	H9	116.471	C1	C3	C5	74.435
C1	C3	H10	116.471	C1	C3	H11	116.471
C1	C4	C5	74.435	C1	C4	H12	116.471
C1	C4	H13	116.471	C2	C1	C3	87.206
C2	C1	C4	87.206	C2	C1	H6	127.218
C2	C5	C3	87.206	C2	C5	C4	87.206
C2	C5	H7	127.218	C3	C1	C4	87.206
C3	C1	H6	127.218	C3	C5	C4	87.206
C3	C5	H7	127.218	C4	C1	H6	127.218
C4	C5	H7	127.218	C5	C2	H8	116.471
C5	C2	H9	116.471	C5	C3	H10	116.471
C5	C3	H11	116.471	C5	C4	H12	116.471
C5	C4	H13	116.471	H8	C2	H9	111.923
H10	C3	H11	111.923	H12	C4	H13	111.923

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

using model chemistry: CCD/Def2TZVPP

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: CCD/Def2TZVPP

States and conformations

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