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	hartrees
Energy at 0K	-195.086672
Energy at 298.15K
HF Energy	-194.830247
Nuclear repulsion energy	179.356020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3122	3122	0.00
2	A₁'	3068	3068	0.00
3	A₁'	1579	1579	0.00
4	A₁'	1138	1138	0.00
5	A₁'	919	919	0.00
6	A₁"	1011	1011	0.00
7	A₂'	3125	3125	0.00
8	A₂'	979	979	0.00
9	A₂"	3116	3116	149.15
10	A₂"	1264	1264	42.93
11	A₂"	856	856	6.08
12	E'	3131	3131	80.89
12	E'	3131	3131	80.90
13	E'	3062	3062	86.91
13	E'	3062	3062	86.91
14	E'	1528	1528	0.38
14	E'	1528	1528	0.38
15	E'	1268	1268	2.49
15	E'	1268	1268	2.49
16	E'	1129	1129	0.14
16	E'	1129	1129	0.13
17	E'	911	911	0.57
17	E'	911	911	0.57
18	E'	552	552	0.26
18	E'	552	552	0.26
19	E"	1221	1221	0.00
19	E"	1221	1221	0.00
20	E"	1157	1157	0.00
20	E"	1157	1157	0.00
21	E"	1035	1035	0.00
21	E"	1035	1035	0.00
22	E"	793	793	0.00
22	E"	793	793	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.941
C2	0.000	1.238	0.000
C3	1.072	-0.619	0.000
C4	-1.072	-0.619	0.000
C5	0.000	0.000	-0.941
H6	0.000	0.000	2.032
H7	0.000	0.000	-2.032
H8	0.903	1.854	0.000
H9	-0.903	1.854	0.000
H10	1.154	-1.709	0.000
H11	2.057	-0.145	0.000
H12	-2.057	-0.145	0.000
H13	-1.154	-1.709	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5551	1.5551	1.5551	1.8813	1.0912	2.9725	2.2664	2.2664	2.2664	2.2664	2.2664	2.2664
C2	1.5551		2.1448	2.1448	1.5551	2.3794	2.3794	1.0926	1.0926	3.1649	2.4788	2.4788	3.1649
C3	1.5551	2.1448		2.1448	1.5551	2.3794	2.3794	2.4788	3.1649	1.0926	1.0926	3.1649	2.4788
C4	1.5551	2.1448	2.1448		1.5551	2.3794	2.3794	3.1649	2.4788	2.4788	3.1649	1.0926	1.0926
C5	1.8813	1.5551	1.5551	1.5551		2.9725	1.0912	2.2664	2.2664	2.2664	2.2664	2.2664	2.2664
H6	1.0912	2.3794	2.3794	2.3794	2.9725		4.0637	2.8948	2.8948	2.8948	2.8948	2.8948	2.8948
H7	2.9725	2.3794	2.3794	2.3794	1.0912	4.0637		2.8948	2.8948	2.8948	2.8948	2.8948	2.8948
H8	2.2664	1.0926	2.4788	3.1649	2.2664	2.8948	2.8948		1.8054	3.5714	2.3083	3.5714	4.1136
H9	2.2664	1.0926	3.1649	2.4788	2.2664	2.8948	2.8948	1.8054		4.1136	3.5714	2.3083	3.5714
H10	2.2664	3.1649	1.0926	2.4788	2.2664	2.8948	2.8948	3.5714	4.1136		1.8054	3.5714	2.3083
H11	2.2664	2.4788	1.0926	3.1649	2.2664	2.8948	2.8948	2.3083	3.5714	1.8054		4.1136	3.5714
H12	2.2664	2.4788	3.1649	1.0926	2.2664	2.8948	2.8948	3.5714	2.3083	3.5714	4.1136		1.8054
H13	2.2664	3.1649	2.4788	1.0926	2.2664	2.8948	2.8948	4.1136	3.5714	2.3083	3.5714	1.8054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.441	C1	C2	H8	116.656
C1	C2	H9	116.656	C1	C3	C5	74.441
C1	C3	H10	116.656	C1	C3	H11	116.656
C1	C4	C5	74.441	C1	C4	H12	116.656
C1	C4	H13	116.656	C2	C1	C3	87.201
C2	C1	C4	87.201	C2	C1	H6	127.220
C2	C5	C3	87.201	C2	C5	C4	87.201
C2	C5	H7	127.220	C3	C1	C4	87.201
C3	C1	H6	127.220	C3	C5	C4	87.201
C3	C5	H7	127.220	C4	C1	H6	127.220
C4	C5	H7	127.220	C5	C2	H8	116.656
C5	C2	H9	116.656	C5	C3	H10	116.656
C5	C3	H11	116.656	C5	C4	H12	116.656
C5	C4	H13	116.656	H8	C2	H9	111.420
H10	C3	H11	111.420	H12	C4	H13	111.420

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

using model chemistry: B2PLYP=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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