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	hartrees
Energy at 0K	-194.705953
Energy at 298.15K
HF Energy	-193.974800
Nuclear repulsion energy	180.995392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3243	3243	0.00
2	A₁'	3174	3174	0.00
3	A₁'	1629	1629	0.00
4	A₁'	1182	1182	0.00
5	A₁'	955	955	0.00
6	A₁"	1056	1056	0.00
7	A₂'	3231	3231	0.00
8	A₂'	1008	1008	0.00
9	A₂"	3236	3236	113.08
10	A₂"	1337	1337	37.47
11	A₂"	902	902	5.59
12	E'	3237	3237	64.29
12	E'	3237	3237	64.29
13	E'	3168	3168	75.22
13	E'	3168	3168	75.22
14	E'	1578	1578	0.43
14	E'	1578	1578	0.43
15	E'	1345	1345	1.70
15	E'	1345	1345	1.70
16	E'	1173	1173	0.48
16	E'	1173	1173	0.48
17	E'	960	960	0.60
17	E'	960	960	0.60
18	E'	564	564	0.23
18	E'	564	564	0.23
19	E"	1287	1287	0.00
19	E"	1287	1287	0.00
20	E"	1222	1222	0.00
20	E"	1222	1222	0.00
21	E"	1088	1088	0.00
21	E"	1088	1088	0.00
22	E"	843	843	0.00
22	E"	843	843	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.932
C2	0.000	1.228	0.000
C3	1.063	-0.614	0.000
C4	-1.063	-0.614	0.000
C5	0.000	0.000	-0.932
H6	0.000	0.000	2.011
H7	0.000	0.000	-2.011
H8	0.895	1.836	0.000
H9	-0.895	1.836	0.000
H10	1.142	-1.693	0.000
H11	2.037	-0.143	0.000
H12	-2.037	-0.143	0.000
H13	-1.142	-1.693	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5416	1.5416	1.5416	1.8639	1.0791	2.9431	2.2449	2.2449	2.2449	2.2449	2.2449	2.2449
C2	1.5416		2.1268	2.1268	1.5416	2.3564	2.3564	1.0819	1.0819	3.1363	2.4554	2.4554	3.1363
C3	1.5416	2.1268		2.1268	1.5416	2.3564	2.3564	2.4554	3.1363	1.0819	1.0819	3.1363	2.4554
C4	1.5416	2.1268	2.1268		1.5416	2.3564	2.3564	3.1363	2.4554	2.4554	3.1363	1.0819	1.0819
C5	1.8639	1.5416	1.5416	1.5416		2.9431	1.0791	2.2449	2.2449	2.2449	2.2449	2.2449	2.2449
H6	1.0791	2.3564	2.3564	2.3564	2.9431		4.0222	2.8662	2.8662	2.8662	2.8662	2.8662	2.8662
H7	2.9431	2.3564	2.3564	2.3564	1.0791	4.0222		2.8662	2.8662	2.8662	2.8662	2.8662	2.8662
H8	2.2449	1.0819	2.4554	3.1363	2.2449	2.8662	2.8662		1.7903	3.5373	2.2843	3.5373	4.0745
H9	2.2449	1.0819	3.1363	2.4554	2.2449	2.8662	2.8662	1.7903		4.0745	3.5373	2.2843	3.5373
H10	2.2449	3.1363	1.0819	2.4554	2.2449	2.8662	2.8662	3.5373	4.0745		1.7903	3.5373	2.2843
H11	2.2449	2.4554	1.0819	3.1363	2.2449	2.8662	2.8662	2.2843	3.5373	1.7903		4.0745	3.5373
H12	2.2449	2.4554	3.1363	1.0819	2.2449	2.8662	2.8662	3.5373	2.2843	3.5373	4.0745		1.7903
H13	2.2449	3.1363	2.4554	1.0819	2.2449	2.8662	2.8662	4.0745	3.5373	2.2843	3.5373	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.396	C1	C2	H8	116.577
C1	C2	H9	116.577	C1	C3	C5	74.396
C1	C3	H10	116.577	C1	C3	H11	116.577
C1	C4	C5	74.396	C1	C4	H12	116.577
C1	C4	H13	116.577	C2	C1	C3	87.234
C2	C1	C4	87.234	C2	C1	H6	127.198
C2	C5	C3	87.234	C2	C5	C4	87.234
C2	C5	H7	127.198	C3	C1	C4	87.234
C3	C1	H6	127.198	C3	C5	C4	87.234
C3	C5	H7	127.198	C4	C1	H6	127.198
C4	C5	H7	127.198	C5	C2	H8	116.577
C5	C2	H9	116.577	C5	C3	H10	116.577
C5	C3	H11	116.577	C5	C4	H12	116.577
C5	C4	H13	116.577	H8	C2	H9	111.656
H10	C3	H11	111.656	H12	C4	H13	111.656

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

using model chemistry: CISD/Def2TZVPP

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: CISD/Def2TZVPP

States and conformations

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