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	hartrees
Energy at 0K	-194.701591
Energy at 298.15K
HF Energy	-193.923821
Nuclear repulsion energy	177.960275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3135	3037	0.00
2	A₁'	3064	2968	0.00
3	A₁'	1551	1503	0.00
4	A₁'	1133	1097	0.00
5	A₁'	920	892	0.00
6	A₁"	998	967	0.00
7	A₂'	3124	3026	0.00
8	A₂'	949	919	0.00
9	A₂"	3129	3031	119.70
10	A₂"	1259	1219	28.86
11	A₂"	852	825	4.06
12	E'	3130	3032	68.50
12	E'	3130	3032	68.50
13	E'	3058	2962	80.23
13	E'	3058	2962	80.23
14	E'	1501	1454	0.11
14	E'	1501	1454	0.11
15	E'	1266	1226	1.35
15	E'	1266	1226	1.35
16	E'	1112	1078	0.62
16	E'	1112	1078	0.62
17	E'	908	880	0.40
17	E'	908	880	0.40
18	E'	541	524	0.09
18	E'	541	524	0.09
19	E"	1210	1172	0.00
19	E"	1210	1172	0.00
20	E"	1154	1118	0.00
20	E"	1154	1118	0.00
21	E"	1028	995	0.00
21	E"	1028	995	0.00
22	E"	797	772	0.00
22	E"	797	772	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.950
C2	0.000	1.247	0.000
C3	1.080	-0.623	0.000
C4	-1.080	-0.623	0.000
C5	0.000	0.000	-0.950
H6	0.000	0.000	2.050
H7	0.000	0.000	-2.050
H8	0.913	1.866	0.000
H9	-0.913	1.866	0.000
H10	1.159	-1.723	0.000
H11	2.072	-0.142	0.000
H12	-2.072	-0.142	0.000
H13	-1.159	-1.723	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5671	1.5671	1.5671	1.8992	1.1003	2.9995	2.2838	2.2838	2.2838	2.2838	2.2838	2.2838
C2	1.5671		2.1591	2.1591	1.5671	2.3992	2.3992	1.1030	1.1030	3.1882	2.4945	2.4945	3.1882
C3	1.5671	2.1591		2.1591	1.5671	2.3992	2.3992	2.4945	3.1882	1.1030	1.1030	3.1882	2.4945
C4	1.5671	2.1591	2.1591		1.5671	2.3992	2.3992	3.1882	2.4945	2.4945	3.1882	1.1030	1.1030
C5	1.8992	1.5671	1.5671	1.5671		2.9995	1.1003	2.2838	2.2838	2.2838	2.2838	2.2838	2.2838
H6	1.1003	2.3992	2.3992	2.3992	2.9995		4.0999	2.9183	2.9183	2.9183	2.9183	2.9183	2.9183
H7	2.9995	2.3992	2.3992	2.3992	1.1003	4.0999		2.9183	2.9183	2.9183	2.9183	2.9183	2.9183
H8	2.2838	1.1030	2.4945	3.1882	2.2838	2.9183	2.9183		1.8258	3.5975	2.3185	3.5975	4.1443
H9	2.2838	1.1030	3.1882	2.4945	2.2838	2.9183	2.9183	1.8258		4.1443	3.5975	2.3185	3.5975
H10	2.2838	3.1882	1.1030	2.4945	2.2838	2.9183	2.9183	3.5975	4.1443		1.8258	3.5975	2.3185
H11	2.2838	2.4945	1.1030	3.1882	2.2838	2.9183	2.9183	2.3185	3.5975	1.8258		4.1443	3.5975
H12	2.2838	2.4945	3.1882	1.1030	2.2838	2.9183	2.9183	3.5975	2.3185	3.5975	4.1443		1.8258
H13	2.2838	3.1882	2.4945	1.1030	2.2838	2.9183	2.9183	4.1443	3.5975	2.3185	3.5975	1.8258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.598	C1	C2	H8	116.517
C1	C2	H9	116.517	C1	C3	C5	74.598
C1	C3	H10	116.517	C1	C3	H11	116.517
C1	C4	C5	74.598	C1	C4	H12	116.517
C1	C4	H13	116.517	C2	C1	C3	87.087
C2	C1	C4	87.087	C2	C1	H6	127.299
C2	C5	C3	87.087	C2	C5	C4	87.087
C2	C5	H7	127.299	C3	C1	C4	87.087
C3	C1	H6	127.299	C3	C5	C4	87.087
C3	C5	H7	127.299	C4	C1	H6	127.299
C4	C5	H7	127.299	C5	C2	H8	116.517
C5	C2	H9	116.517	C5	C3	H10	116.517
C5	C3	H11	116.517	C5	C4	H12	116.517
C5	C4	H13	116.517	H8	C2	H9	111.715
H10	C3	H11	111.715	H12	C4	H13	111.715

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

using model chemistry: QCISD/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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