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	hartrees
Energy at 0K	-194.667694
Energy at 298.15K
HF Energy	-193.917829
Nuclear repulsion energy	178.296896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3154	3018	0.00
2	A₁'	3089	2955	0.00
3	A₁'	1555	1488	0.00
4	A₁'	1148	1098	0.00
5	A₁'	928	888	0.00
6	A₁"	1003	960	0.00
7	A₂'	3153	3016	0.00
8	A₂'	959	917	0.00
9	A₂"	3147	3011	104.17
10	A₂"	1278	1223	27.23
11	A₂"	863	826	4.33
12	E'	3159	3022	59.76
12	E'	3159	3022	59.76
13	E'	3083	2950	67.00
13	E'	3083	2950	67.00
14	E'	1505	1440	0.06
14	E'	1505	1440	0.06
15	E'	1285	1229	1.47
15	E'	1285	1229	1.47
16	E'	1123	1074	0.58
16	E'	1123	1074	0.58
17	E'	920	881	0.37
17	E'	920	881	0.37
18	E'	542	519	0.22
18	E'	542	519	0.22
19	E"	1222	1169	0.00
19	E"	1222	1169	0.00
20	E"	1167	1116	0.00
20	E"	1167	1116	0.00
21	E"	1034	989	0.00
21	E"	1034	989	0.00
22	E"	811	776	0.00
22	E"	811	776	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.947
C2	0.000	1.243	0.000
C3	1.077	-0.622	0.000
C4	-1.077	-0.622	0.000
C5	0.000	0.000	-0.947
H6	0.000	0.000	2.048
H7	0.000	0.000	-2.048
H8	0.913	1.864	0.000
H9	-0.913	1.864	0.000
H10	1.157	-1.723	0.000
H11	2.071	-0.141	0.000
H12	-2.071	-0.141	0.000
H13	-1.157	-1.723	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5628	1.5627	1.5627	1.8933	1.1016	2.9949	2.2810	2.2810	2.2810	2.2810	2.2810	2.2810
C2	1.5628		2.1537	2.1537	1.5628	2.3961	2.3961	1.1040	1.1040	3.1839	2.4906	2.4906	3.1839
C3	1.5627	2.1537		2.1537	1.5627	2.3961	2.3961	2.4906	3.1839	1.1040	1.1040	3.1839	2.4906
C4	1.5627	2.1537	2.1537		1.5627	2.3961	2.3961	3.1839	2.4906	2.4906	3.1839	1.1040	1.1040
C5	1.8933	1.5628	1.5627	1.5627		2.9949	1.1016	2.2810	2.2810	2.2810	2.2810	2.2810	2.2810
H6	1.1016	2.3961	2.3961	2.3961	2.9949		4.0965	2.9159	2.9159	2.9159	2.9159	2.9159	2.9159
H7	2.9949	2.3961	2.3961	2.3961	1.1016	4.0965		2.9159	2.9159	2.9159	2.9159	2.9159	2.9159
H8	2.2810	1.1040	2.4906	3.1839	2.2810	2.9159	2.9159		1.8267	3.5945	2.3144	3.5945	4.1410
H9	2.2810	1.1040	3.1839	2.4906	2.2810	2.9159	2.9159	1.8267		4.1410	3.5945	2.3144	3.5945
H10	2.2810	3.1839	1.1040	2.4906	2.2810	2.9159	2.9159	3.5945	4.1410		1.8267	3.5945	2.3144
H11	2.2810	2.4906	1.1040	3.1839	2.2810	2.9159	2.9159	2.3144	3.5945	1.8267		4.1410	3.5945
H12	2.2810	2.4906	3.1839	1.1040	2.2810	2.9159	2.9159	3.5945	2.3144	3.5945	4.1410		1.8267
H13	2.2810	3.1839	2.4906	1.1040	2.2810	2.9159	2.9159	4.1410	3.5945	2.3144	3.5945	1.8267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.565	C1	C2	H8	116.547
C1	C2	H9	116.547	C1	C3	C5	74.565
C1	C3	H10	116.547	C1	C3	H11	116.547
C1	C4	C5	74.565	C1	C4	H12	116.547
C1	C4	H13	116.547	C2	C1	C3	87.112
C2	C1	C4	87.112	C2	C1	H6	127.282
C2	C5	C3	87.112	C2	C5	C4	87.112
C2	C5	H7	127.282	C3	C1	C4	87.112
C3	C1	H6	127.282	C3	C5	C4	87.112
C3	C5	H7	127.282	C4	C1	H6	127.282
C4	C5	H7	127.282	C5	C2	H8	116.547
C5	C2	H9	116.547	C5	C3	H10	116.547
C5	C3	H11	116.547	C5	C4	H12	116.547
C5	C4	H13	116.547	H8	C2	H9	111.652
H10	C3	H11	111.652	H12	C4	H13	111.652

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

using model chemistry: CCD/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: CCD/cc-pVDZ

States and conformations

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