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	hartrees
Energy at 0K	-194.627724
Energy at 298.15K
HF Energy	-193.904709
Nuclear repulsion energy	179.474876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3144	2987	0.00
2	A₁'	3088	2933	0.00
3	A₁'	1600	1519	0.00
4	A₁'	1160	1102	0.00
5	A₁'	940	893	0.00
6	A₁"	1021	970	0.00
7	A₂'	3141	2983	0.00
8	A₂'	993	943	0.00
9	A₂"	3139	2981	112.90
10	A₂"	1298	1233	31.81
11	A₂"	876	832	5.08
12	E'	3147	2989	62.48
12	E'	3147	2989	62.48
13	E'	3082	2928	65.38
13	E'	3082	2928	65.38
14	E'	1551	1473	0.14
14	E'	1551	1473	0.14
15	E'	1299	1234	1.51
15	E'	1299	1234	1.51
16	E'	1146	1088	0.31
16	E'	1146	1088	0.31
17	E'	932	885	0.63
17	E'	932	885	0.63
18	E'	565	536	0.24
18	E'	565	536	0.24
19	E"	1248	1185	0.00
19	E"	1248	1185	0.00
20	E"	1184	1125	0.00
20	E"	1184	1125	0.00
21	E"	1054	1001	0.00
21	E"	1054	1001	0.00
22	E"	821	780	0.00
22	E"	821	780	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	2.034
H7	0.000	0.000	-2.034
H8	0.906	1.855	0.000
H9	-0.906	1.855	0.000
H10	1.153	-1.712	0.000
H11	2.059	-0.143	0.000
H12	-2.059	-0.143	0.000
H13	-1.153	-1.712	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5520	1.5520	1.5520	1.8779	1.0948	2.9727	2.2674	2.2674	2.2674	2.2674	2.2674	2.2674
C2	1.5520		2.1404	2.1404	1.5520	2.3798	2.3798	1.0968	1.0968	3.1649	2.4780	2.4780	3.1649
C3	1.5520	2.1404		2.1404	1.5520	2.3798	2.3798	2.4780	3.1649	1.0968	1.0968	3.1649	2.4780
C4	1.5520	2.1404	2.1404		1.5520	2.3798	2.3798	3.1649	2.4780	2.4780	3.1649	1.0968	1.0968
C5	1.8779	1.5520	1.5520	1.5520		2.9727	1.0948	2.2674	2.2674	2.2674	2.2674	2.2674	2.2674
H6	1.0948	2.3798	2.3798	2.3798	2.9727		4.0676	2.8976	2.8976	2.8976	2.8976	2.8976	2.8976
H7	2.9727	2.3798	2.3798	2.3798	1.0948	4.0676		2.8976	2.8976	2.8976	2.8976	2.8976	2.8976
H8	2.2674	1.0968	2.4780	3.1649	2.2674	2.8976	2.8976		1.8111	3.5748	2.3068	3.5748	4.1178
H9	2.2674	1.0968	3.1649	2.4780	2.2674	2.8976	2.8976	1.8111		4.1178	3.5748	2.3068	3.5748
H10	2.2674	3.1649	1.0968	2.4780	2.2674	2.8976	2.8976	3.5748	4.1178		1.8111	3.5748	2.3068
H11	2.2674	2.4780	1.0968	3.1649	2.2674	2.8976	2.8976	2.3068	3.5748	1.8111		4.1178	3.5748
H12	2.2674	2.4780	3.1649	1.0968	2.2674	2.8976	2.8976	3.5748	2.3068	3.5748	4.1178		1.8111
H13	2.2674	3.1649	2.4780	1.0968	2.2674	2.8976	2.8976	4.1178	3.5748	2.3068	3.5748	1.8111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.456	C1	C2	H8	116.697
C1	C2	H9	116.697	C1	C3	C5	74.456
C1	C3	H10	116.697	C1	C3	H11	116.697
C1	C4	C5	74.456	C1	C4	H12	116.697
C1	C4	H13	116.697	C2	C1	C3	87.191
C2	C1	C4	87.191	C2	C1	H6	127.228
C2	C5	C3	87.191	C2	C5	C4	87.191
C2	C5	H7	127.228	C3	C1	C4	87.191
C3	C1	H6	127.228	C3	C5	C4	87.191
C3	C5	H7	127.228	C4	C1	H6	127.228
C4	C5	H7	127.228	C5	C2	H8	116.697
C5	C2	H9	116.697	C5	C3	H10	116.697
C5	C3	H11	116.697	C5	C4	H12	116.697
C5	C4	H13	116.697	H8	C2	H9	111.301
H10	C3	H11	111.302	H12	C4	H13	111.302

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

using model chemistry: CCSD=FULL/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=FULL/6-31G*

States and conformations

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