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	hartrees
Energy at 0K	-194.831744
Energy at 298.15K
HF Energy	-193.963269
Nuclear repulsion energy	179.660589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3156	2990	0.00
2	A₁'	3087	2925	0.00
3	A₁'	1587	1504	0.00
4	A₁'	1151	1090	0.00
5	A₁'	936	887	0.00
6	A₁"	1009	956	0.00
7	A₂'	3145	2980	0.00
8	A₂'	984	933	0.00
9	A₂"	3150	2984	117.97
10	A₂"	1281	1213	35.77
11	A₂"	857	812	6.06
12	E'	3152	2986	68.44
12	E'	3152	2986	68.44
13	E'	3081	2919	76.93
13	E'	3081	2919	76.93
14	E'	1537	1456	0.04
14	E'	1537	1456	0.04
15	E'	1271	1204	1.89
15	E'	1271	1204	1.89
16	E'	1136	1076	0.41
16	E'	1136	1076	0.41
17	E'	911	864	0.66
17	E'	911	864	0.66
18	E'	559	530	0.22
18	E'	559	530	0.22
19	E"	1235	1170	0.00
19	E"	1235	1170	0.00
20	E"	1159	1098	0.00
20	E"	1159	1098	0.00
21	E"	1028	974	0.00
21	E"	1028	974	0.00
22	E"	804	762	0.00
22	E"	804	762	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.940
C2	0.000	1.236	0.000
C3	1.071	-0.618	0.000
C4	-1.071	-0.618	0.000
C5	0.000	0.000	-0.940
H6	0.000	0.000	2.028
H7	0.000	0.000	-2.028
H8	0.904	1.848	0.000
H9	-0.904	1.848	0.000
H10	1.148	-1.706	0.000
H11	2.052	-0.141	0.000
H12	-2.052	-0.141	0.000
H13	-1.148	-1.706	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5528	1.5528	1.5528	1.8792	1.0880	2.9672	2.2612	2.2612	2.2612	2.2612	2.2612	2.2612
C2	1.5528		2.1413	2.1413	1.5528	2.3748	2.3748	1.0910	1.0910	3.1588	2.4714	2.4714	3.1588
C3	1.5528	2.1413		2.1413	1.5528	2.3748	2.3748	2.4714	3.1588	1.0910	1.0910	3.1588	2.4714
C4	1.5528	2.1413	2.1413		1.5528	2.3748	2.3748	3.1588	2.4714	2.4714	3.1588	1.0910	1.0910
C5	1.8792	1.5528	1.5528	1.5528		2.9672	1.0880	2.2612	2.2612	2.2612	2.2612	2.2612	2.2612
H6	1.0880	2.3748	2.3748	2.3748	2.9672		4.0553	2.8882	2.8882	2.8882	2.8882	2.8882	2.8882
H7	2.9672	2.3748	2.3748	2.3748	1.0880	4.0553		2.8882	2.8882	2.8882	2.8882	2.8882	2.8882
H8	2.2612	1.0910	2.4714	3.1588	2.2612	2.8882	2.8882		1.8073	3.5624	2.2966	3.5624	4.1038
H9	2.2612	1.0910	3.1588	2.4714	2.2612	2.8882	2.8882	1.8073		4.1038	3.5624	2.2966	3.5624
H10	2.2612	3.1588	1.0910	2.4714	2.2612	2.8882	2.8882	3.5624	4.1038		1.8073	3.5624	2.2966
H11	2.2612	2.4714	1.0910	3.1588	2.2612	2.8882	2.8882	2.2966	3.5624	1.8073		4.1038	3.5624
H12	2.2612	2.4714	3.1588	1.0910	2.2612	2.8882	2.8882	3.5624	2.2966	3.5624	4.1038		1.8073
H13	2.2612	3.1588	2.4714	1.0910	2.2612	2.8882	2.8882	4.1038	3.5624	2.2966	3.5624	1.8073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.471	C1	C2	H8	116.495
C1	C2	H9	116.495	C1	C3	C5	74.471
C1	C3	H10	116.495	C1	C3	H11	116.495
C1	C4	C5	74.471	C1	C4	H12	116.495
C1	C4	H13	116.495	C2	C1	C3	87.180
C2	C1	C4	87.180	C2	C1	H6	127.235
C2	C5	C3	87.180	C2	C5	C4	87.180
C2	C5	H7	127.235	C3	C1	C4	87.180
C3	C1	H6	127.235	C3	C5	C4	87.180
C3	C5	H7	127.235	C4	C1	H6	127.235
C4	C5	H7	127.235	C5	C2	H8	116.495
C5	C2	H9	116.495	C5	C3	H10	116.495
C5	C3	H11	116.495	C5	C4	H12	116.495
C5	C4	H13	116.495	H8	C2	H9	111.840
H10	C3	H11	111.840	H12	C4	H13	111.840

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

using model chemistry: CCSD=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=FULL/TZVP

States and conformations

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