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	hartrees
Energy at 0K	-32.308032
Energy at 298.15K
HF Energy	-31.902143
Nuclear repulsion energy	94.111153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3123	3018	0.00
2	A₁'	3059	2956	0.00
3	A₁'	1561	1509	0.00
4	A₁'	1106	1069	0.00
5	A₁'	900	870	0.00
6	A₁"	988	955	0.00
7	A₂'	3139	3034	0.00
8	A₂'	961	928	0.00
9	A₂"	3107	3002	134.44
10	A₂"	1240	1198	35.97
11	A₂"	804	777	11.97
12	E'	3152	3046	94.37
12	E'	3152	3046	94.37
13	E'	3052	2950	107.74
13	E'	3052	2950	107.74
14	E'	1526	1475	1.06
14	E'	1526	1475	1.06
15	E'	1225	1184	0.15
15	E'	1225	1184	0.15
16	E'	1104	1067	0.00
16	E'	1104	1067	0.00
17	E'	870	841	3.49
17	E'	870	841	3.49
18	E'	533	515	0.25
18	E'	533	515	0.25
19	E"	1221	1180	0.00
19	E"	1221	1180	0.00
20	E"	1127	1089	0.00
20	E"	1127	1089	0.00
21	E"	1021	987	0.00
21	E"	1021	987	0.00
22	E"	773	747	0.00
22	E"	773	747	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.976
C2	0.000	1.279	0.000
C3	1.107	-0.639	0.000
C4	-1.107	-0.639	0.000
C5	0.000	0.000	-0.976
H6	0.000	0.000	2.082
H7	0.000	0.000	-2.082
H8	0.921	1.899	0.000
H9	-0.921	1.899	0.000
H10	1.184	-1.747	0.000
H11	2.105	-0.152	0.000
H12	-2.105	-0.152	0.000
H13	-1.184	-1.747	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.6084	1.6084	1.6084	1.9514	1.1061	3.0575	2.3251	2.3251	2.3251	2.3251	2.3251	2.3251
C2	1.6084		2.2147	2.2147	1.6084	2.4431	2.4431	1.1103	1.1103	3.2491	2.5451	2.5451	3.2491
C3	1.6084	2.2147		2.2147	1.6084	2.4431	2.4431	2.5451	3.2491	1.1103	1.1103	3.2491	2.5451
C4	1.6084	2.2147	2.2147		1.6084	2.4431	2.4431	3.2491	2.5451	2.5451	3.2491	1.1103	1.1103
C5	1.9514	1.6084	1.6084	1.6084		3.0575	1.1061	2.3251	2.3251	2.3251	2.3251	2.3251	2.3251
H6	1.1061	2.4431	2.4431	2.4431	3.0575		4.1636	2.9644	2.9644	2.9644	2.9644	2.9644	2.9644
H7	3.0575	2.4431	2.4431	2.4431	1.1061	4.1636		2.9644	2.9644	2.9644	2.9644	2.9644	2.9644
H8	2.3251	1.1103	2.5451	3.2491	2.3251	2.9644	2.9644		1.8419	3.6554	2.3680	3.6554	4.2100
H9	2.3251	1.1103	3.2491	2.5451	2.3251	2.9644	2.9644	1.8419		4.2100	3.6554	2.3680	3.6554
H10	2.3251	3.2491	1.1103	2.5451	2.3251	2.9644	2.9644	3.6554	4.2100		1.8419	3.6554	2.3680
H11	2.3251	2.5451	1.1103	3.2491	2.3251	2.9644	2.9644	2.3680	3.6554	1.8419		4.2100	3.6554
H12	2.3251	2.5451	3.2491	1.1103	2.3251	2.9644	2.9644	3.6554	2.3680	3.6554	4.2100		1.8419
H13	2.3251	3.2491	2.5451	1.1103	2.3251	2.9644	2.9644	4.2100	3.6554	2.3680	3.6554	1.8419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.692	C1	C2	H8	116.364
C1	C2	H9	116.364	C1	C3	C5	74.692
C1	C3	H10	116.364	C1	C3	H11	116.364
C1	C4	C5	74.692	C1	C4	H12	116.364
C1	C4	H13	116.364	C2	C1	C3	87.019
C2	C1	C4	87.019	C2	C1	H6	127.346
C2	C5	C3	87.019	C2	C5	C4	87.019
C2	C5	H7	127.346	C3	C1	C4	87.020
C3	C1	H6	127.346	C3	C5	C4	87.020
C3	C5	H7	127.346	C4	C1	H6	127.346
C4	C5	H7	127.346	C5	C2	H8	116.364
C5	C2	H9	116.364	C5	C3	H10	116.364
C5	C3	H11	116.364	C5	C4	H12	116.364
C5	C4	H13	116.364	H8	C2	H9	112.083
H10	C3	H11	112.083	H12	C4	H13	112.083

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

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