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	hartrees
Energy at 0K	-194.683396
Energy at 298.15K
HF Energy	-193.917961
Nuclear repulsion energy	178.369080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3153	3153	0.00
2	A₁'	3087	3087	0.00
3	A₁'	1554	1554	0.00
4	A₁'	1146	1146	0.00
5	A₁'	928	928	0.00
6	A₁"	1003	1003	0.00
7	A₂'	3148	3148	0.00
8	A₂'	958	958	0.00
9	A₂"	3146	3146	106.91
10	A₂"	1275	1275	26.53
11	A₂"	861	861	4.30
12	E'	3155	3155	61.25
12	E'	3155	3155	61.25
13	E'	3081	3081	69.44
13	E'	3081	3081	69.44
14	E'	1504	1504	0.04
14	E'	1504	1504	0.04
15	E'	1282	1282	1.33
15	E'	1282	1282	1.33
16	E'	1122	1122	0.59
16	E'	1122	1122	0.59
17	E'	918	918	0.37
17	E'	918	918	0.37
18	E'	542	542	0.20
18	E'	542	542	0.20
19	E"	1220	1220	0.00
19	E"	1220	1220	0.00
20	E"	1165	1165	0.00
20	E"	1165	1165	0.00
21	E"	1033	1033	0.00
21	E"	1033	1033	0.00
22	E"	808	808	0.00
22	E"	808	808	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.946
C2	0.000	1.243	0.000
C3	1.076	-0.621	0.000
C4	-1.076	-0.621	0.000
C5	0.000	0.000	-0.946
H6	0.000	0.000	2.047
H7	0.000	0.000	-2.047
H8	0.913	1.863	0.000
H9	-0.913	1.863	0.000
H10	1.157	-1.722	0.000
H11	2.070	-0.141	0.000
H12	-2.070	-0.141	0.000
H13	-1.157	-1.722	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5622	1.5622	1.5622	1.8926	1.1008	2.9935	2.2800	2.2800	2.2800	2.2800	2.2800	2.2800
C2	1.5622		2.1529	2.1529	1.5622	2.3950	2.3950	1.1033	1.1033	3.1825	2.4896	2.4896	3.1825
C3	1.5622	2.1529		2.1529	1.5622	2.3950	2.3950	2.4896	3.1825	1.1033	1.1033	3.1825	2.4896
C4	1.5622	2.1529	2.1529		1.5622	2.3950	2.3950	3.1825	2.4896	2.4896	3.1825	1.1033	1.1033
C5	1.8926	1.5622	1.5622	1.5622		2.9935	1.1008	2.2800	2.2800	2.2800	2.2800	2.2800	2.2800
H6	1.1008	2.3950	2.3950	2.3950	2.9935		4.0943	2.9144	2.9144	2.9144	2.9144	2.9144	2.9144
H7	2.9935	2.3950	2.3950	2.3950	1.1008	4.0943		2.9144	2.9144	2.9144	2.9144	2.9144	2.9144
H8	2.2800	1.1033	2.4896	3.1825	2.2800	2.9144	2.9144		1.8256	3.5929	2.3136	3.5929	4.1392
H9	2.2800	1.1033	3.1825	2.4896	2.2800	2.9144	2.9144	1.8256		4.1392	3.5929	2.3136	3.5929
H10	2.2800	3.1825	1.1033	2.4896	2.2800	2.9144	2.9144	3.5929	4.1392		1.8256	3.5929	2.3136
H11	2.2800	2.4896	1.1033	3.1825	2.2800	2.9144	2.9144	2.3136	3.5929	1.8256		4.1392	3.5929
H12	2.2800	2.4896	3.1825	1.1033	2.2800	2.9144	2.9144	3.5929	2.3136	3.5929	4.1392		1.8256
H13	2.2800	3.1825	2.4896	1.1033	2.2800	2.9144	2.9144	4.1392	3.5929	2.3136	3.5929	1.8256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.567	C1	C2	H8	116.548
C1	C2	H9	116.548	C1	C3	C5	74.567
C1	C3	H10	116.548	C1	C3	H11	116.548
C1	C4	C5	74.567	C1	C4	H12	116.548
C1	C4	H13	116.548	C2	C1	C3	87.110
C2	C1	C4	87.110	C2	C1	H6	127.284
C2	C5	C3	87.110	C2	C5	C4	87.110
C2	C5	H7	127.284	C3	C1	C4	87.110
C3	C1	H6	127.284	C3	C5	C4	87.110
C3	C5	H7	127.284	C4	C1	H6	127.284
C4	C5	H7	127.284	C5	C2	H8	116.548
C5	C2	H9	116.548	C5	C3	H10	116.548
C5	C3	H11	116.548	C5	C4	H12	116.548
C5	C4	H13	116.548	H8	C2	H9	111.647
H10	C3	H11	111.647	H12	C4	H13	111.647

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVDZ

States and conformations

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