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	hartrees
Energy at 0K	-194.776454
Energy at 298.15K
HF Energy	-193.928834
Nuclear repulsion energy	179.477295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3167	3000	0.00
2	A₁'	3103	2940	0.00
3	A₁'	1579	1496	0.00
4	A₁'	1148	1087	0.00
5	A₁'	929	881	0.00
6	A₁"	1020	966	0.00
7	A₂'	3162	2996	0.00
8	A₂'	971	920	0.00
9	A₂"	3160	2994	95.64
10	A₂"	1288	1221	26.56
11	A₂"	875	829	4.32
12	E'	3169	3002	50.78
12	E'	3169	3002	50.78
13	E'	3098	2935	60.58
13	E'	3098	2935	60.58
14	E'	1528	1447	0.06
14	E'	1528	1447	0.06
15	E'	1295	1227	0.94
15	E'	1295	1227	0.94
16	E'	1136	1076	0.39
16	E'	1136	1076	0.39
17	E'	932	883	0.35
17	E'	932	883	0.35
18	E'	549	520	0.26
18	E'	549	520	0.26
19	E"	1237	1172	0.00
19	E"	1237	1172	0.00
20	E"	1180	1118	0.00
20	E"	1180	1118	0.00
21	E"	1050	995	0.00
21	E"	1050	995	0.00
22	E"	818	775	0.00
22	E"	818	775	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.940
C2	0.000	1.238	0.000
C3	1.072	-0.619	0.000
C4	-1.072	-0.619	0.000
C5	0.000	0.000	-0.940
H6	0.000	0.000	2.029
H7	0.000	0.000	-2.029
H8	0.903	1.851	0.000
H9	-0.903	1.851	0.000
H10	1.151	-1.708	0.000
H11	2.055	-0.143	0.000
H12	-2.055	-0.143	0.000
H13	-1.151	-1.708	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5543	1.5543	1.5543	1.8808	1.0886	2.9694	2.2644	2.2644	2.2644	2.2644	2.2644	2.2644
C2	1.5543		2.1435	2.1435	1.5543	2.3766	2.3766	1.0922	1.0922	3.1626	2.4756	2.4756	3.1626
C3	1.5543	2.1435		2.1435	1.5543	2.3766	2.3766	2.4756	3.1626	1.0922	1.0922	3.1626	2.4756
C4	1.5543	2.1435	2.1435		1.5543	2.3766	2.3766	3.1626	2.4756	2.4756	3.1626	1.0922	1.0922
C5	1.8808	1.5543	1.5543	1.5543		2.9694	1.0886	2.2644	2.2644	2.2644	2.2644	2.2644	2.2644
H6	1.0886	2.3766	2.3766	2.3766	2.9694		4.0580	2.8913	2.8913	2.8913	2.8913	2.8913	2.8913
H7	2.9694	2.3766	2.3766	2.3766	1.0886	4.0580		2.8913	2.8913	2.8913	2.8913	2.8913	2.8913
H8	2.2644	1.0922	2.4756	3.1626	2.2644	2.8913	2.8913		1.8070	3.5678	2.3027	3.5678	4.1097
H9	2.2644	1.0922	3.1626	2.4756	2.2644	2.8913	2.8913	1.8070		4.1097	3.5678	2.3027	3.5678
H10	2.2644	3.1626	1.0922	2.4756	2.2644	2.8913	2.8913	3.5678	4.1097		1.8070	3.5678	2.3027
H11	2.2644	2.4756	1.0922	3.1626	2.2644	2.8913	2.8913	2.3027	3.5678	1.8070		4.1097	3.5678
H12	2.2644	2.4756	3.1626	1.0922	2.2644	2.8913	2.8913	3.5678	2.3027	3.5678	4.1097		1.8070
H13	2.2644	3.1626	2.4756	1.0922	2.2644	2.8913	2.8913	4.1097	3.5678	2.3027	3.5678	1.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.463	C1	C2	H8	116.572
C1	C2	H9	116.572	C1	C3	C5	74.463
C1	C3	H10	116.572	C1	C3	H11	116.572
C1	C4	C5	74.463	C1	C4	H12	116.572
C1	C4	H13	116.572	C2	C1	C3	87.186
C2	C1	C4	87.186	C2	C1	H6	127.231
C2	C5	C3	87.186	C2	C5	C4	87.186
C2	C5	H7	127.231	C3	C1	C4	87.186
C3	C1	H6	127.231	C3	C5	C4	87.186
C3	C5	H7	127.231	C4	C1	H6	127.231
C4	C5	H7	127.231	C5	C2	H8	116.572
C5	C2	H9	116.572	C5	C3	H10	116.572
C5	C3	H11	116.572	C5	C4	H12	116.572
C5	C4	H13	116.572	H8	C2	H9	111.637
H10	C3	H11	111.637	H12	C4	H13	111.637

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

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

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