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	hartrees
Energy at 0K	-195.164503
Energy at 298.15K
HF Energy	-194.856957
Nuclear repulsion energy	179.826012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3117	3117	0.00
2	A₁'	3062	3062	0.00
3	A₁'	1563	1563	0.00
4	A₁'	1129	1129	0.00
5	A₁'	911	911	0.00
6	A₁"	1009	1009	0.00
7	A₂'	3121	3121	0.00
8	A₂'	971	971	0.00
9	A₂"	3112	3112	126.63
10	A₂"	1257	1257	39.27
11	A₂"	854	854	3.81
12	E'	3126	3126	65.40
12	E'	3126	3126	65.41
13	E'	3057	3057	79.57
13	E'	3057	3057	79.56
14	E'	1512	1512	0.58
14	E'	1512	1512	0.58
15	E'	1268	1268	2.12
15	E'	1268	1268	2.12
16	E'	1122	1122	0.35
16	E'	1122	1122	0.35
17	E'	910	910	0.40
17	E'	910	910	0.40
18	E'	544	544	0.16
18	E'	544	544	0.16
19	E"	1223	1223	0.00
19	E"	1223	1223	0.00
20	E"	1150	1150	0.00
20	E"	1150	1150	0.00
21	E"	1035	1035	0.00
21	E"	1035	1035	0.00
22	E"	790	790	0.00
22	E"	790	790	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.937
C2	0.000	1.236	0.000
C3	1.071	-0.618	0.000
C4	-1.071	-0.618	0.000
C5	0.000	0.000	-0.937
H6	0.000	0.000	2.025
H7	0.000	0.000	-2.025
H8	0.901	1.848	0.000
H9	-0.901	1.848	0.000
H10	1.150	-1.705	0.000
H11	2.051	-0.143	0.000
H12	-2.051	-0.143	0.000
H13	-1.150	-1.705	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5513	1.5513	1.5513	1.8740	1.0876	2.9616	2.2594	2.2594	2.2594	2.2594	2.2594	2.2594
C2	1.5513		2.1414	2.1414	1.5513	2.3722	2.3722	1.0892	1.0892	3.1575	2.4718	2.4718	3.1575
C3	1.5513	2.1414		2.1414	1.5513	2.3722	2.3722	2.4718	3.1575	1.0892	1.0892	3.1575	2.4718
C4	1.5513	2.1414	2.1414		1.5513	2.3722	2.3722	3.1575	2.4718	2.4718	3.1575	1.0892	1.0892
C5	1.8740	1.5513	1.5513	1.5513		2.9616	1.0876	2.2594	2.2594	2.2594	2.2594	2.2594	2.2594
H6	1.0876	2.3722	2.3722	2.3722	2.9616		4.0491	2.8854	2.8854	2.8854	2.8854	2.8854	2.8854
H7	2.9616	2.3722	2.3722	2.3722	1.0876	4.0491		2.8854	2.8854	2.8854	2.8854	2.8854	2.8854
H8	2.2594	1.0892	2.4718	3.1575	2.2594	2.8854	2.8854		1.8028	3.5610	2.2991	3.5610	4.1019
H9	2.2594	1.0892	3.1575	2.4718	2.2594	2.8854	2.8854	1.8028		4.1019	3.5610	2.2991	3.5610
H10	2.2594	3.1575	1.0892	2.4718	2.2594	2.8854	2.8854	3.5610	4.1019		1.8028	3.5610	2.2991
H11	2.2594	2.4718	1.0892	3.1575	2.2594	2.8854	2.8854	2.2991	3.5610	1.8028		4.1019	3.5610
H12	2.2594	2.4718	3.1575	1.0892	2.2594	2.8854	2.8854	3.5610	2.2991	3.5610	4.1019		1.8028
H13	2.2594	3.1575	2.4718	1.0892	2.2594	2.8854	2.8854	4.1019	3.5610	2.2991	3.5610	1.8028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.316	C1	C2	H8	116.577
C1	C2	H9	116.577	C1	C3	C5	74.317
C1	C3	H10	116.577	C1	C3	H11	116.577
C1	C4	C5	74.317	C1	C4	H12	116.577
C1	C4	H13	116.577	C2	C1	C3	87.291
C2	C1	C4	87.291	C2	C1	H6	127.158
C2	C5	C3	87.291	C2	C5	C4	87.291
C2	C5	H7	127.158	C3	C1	C4	87.291
C3	C1	H6	127.158	C3	C5	C4	87.291
C3	C5	H7	127.158	C4	C1	H6	127.158
C4	C5	H7	127.158	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	111.697
H10	C3	H11	111.697	H12	C4	H13	111.697

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

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