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	hartrees
Energy at 0K	-195.048166
Energy at 298.15K
HF Energy	-194.808947
Nuclear repulsion energy	179.637913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3151	3151	0.00
2	A₁'	3094	3094	0.00
3	A₁'	1589	1589	0.00
4	A₁'	1145	1145	0.00
5	A₁'	922	922	0.00
6	A₁"	1017	1017	0.00
7	A₂'	3155	3155	0.00
8	A₂'	985	985	0.00
9	A₂"	3146	3146	125.95
10	A₂"	1283	1283	27.14
11	A₂"	866	866	3.29
12	E'	3161	3161	66.69
12	E'	3161	3161	66.69
13	E'	3089	3089	73.35
13	E'	3089	3089	73.34
14	E'	1538	1538	0.00
14	E'	1538	1538	0.00
15	E'	1289	1289	0.94
15	E'	1289	1289	0.94
16	E'	1137	1137	0.57
16	E'	1137	1137	0.57
17	E'	923	923	0.24
17	E'	923	923	0.24
18	E'	553	553	0.21
18	E'	553	553	0.21
19	E"	1236	1236	0.00
19	E"	1236	1236	0.00
20	E"	1171	1171	0.00
20	E"	1171	1171	0.00
21	E"	1048	1048	0.00
21	E"	1048	1048	0.00
22	E"	804	804	0.00
22	E"	804	804	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.938
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	-0.938
H6	0.000	0.000	2.028
H7	0.000	0.000	-2.028
H8	0.902	1.851	0.000
H9	-0.902	1.851	0.000
H10	1.152	-1.707	0.000
H11	2.054	-0.144	0.000
H12	-2.054	-0.144	0.000
H13	-1.152	-1.707	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5522	1.5522	1.5522	1.8768	1.0900	2.9667	2.2632	2.2632	2.2632	2.2632	2.2632	2.2632
C2	1.5522		2.1416	2.1416	1.5522	2.3755	2.3755	1.0920	1.0920	3.1610	2.4752	2.4752	3.1610
C3	1.5522	2.1416		2.1416	1.5522	2.3755	2.3755	2.4752	3.1610	1.0920	1.0920	3.1610	2.4752
C4	1.5522	2.1416	2.1416		1.5522	2.3755	2.3755	3.1610	2.4752	2.4752	3.1610	1.0920	1.0920
C5	1.8768	1.5522	1.5522	1.5522		2.9667	1.0900	2.2632	2.2632	2.2632	2.2632	2.2632	2.2632
H6	1.0900	2.3755	2.3755	2.3755	2.9667		4.0567	2.8906	2.8906	2.8906	2.8906	2.8906	2.8906
H7	2.9667	2.3755	2.3755	2.3755	1.0900	4.0567		2.8906	2.8906	2.8906	2.8906	2.8906	2.8906
H8	2.2632	1.0920	2.4752	3.1610	2.2632	2.8906	2.8906		1.8048	3.5672	2.3041	3.5672	4.1089
H9	2.2632	1.0920	3.1610	2.4752	2.2632	2.8906	2.8906	1.8048		4.1089	3.5672	2.3041	3.5672
H10	2.2632	3.1610	1.0920	2.4752	2.2632	2.8906	2.8906	3.5672	4.1089		1.8048	3.5672	2.3041
H11	2.2632	2.4752	1.0920	3.1610	2.2632	2.8906	2.8906	2.3041	3.5672	1.8048		4.1089	3.5672
H12	2.2632	2.4752	3.1610	1.0920	2.2632	2.8906	2.8906	3.5672	2.3041	3.5672	4.1089		1.8048
H13	2.2632	3.1610	2.4752	1.0920	2.2632	2.8906	2.8906	4.1089	3.5672	2.3041	3.5672	1.8048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.394	C1	C2	H8	116.648
C1	C2	H9	116.648	C1	C3	C5	74.394
C1	C3	H10	116.648	C1	C3	H11	116.648
C1	C4	C5	74.394	C1	C4	H12	116.648
C1	C4	H13	116.648	C2	C1	C3	87.236
C2	C1	C4	87.236	C2	C1	H6	127.197
C2	C5	C3	87.236	C2	C5	C4	87.236
C2	C5	H7	127.197	C3	C1	C4	87.236
C3	C1	H6	127.197	C3	C5	C4	87.236
C3	C5	H7	127.197	C4	C1	H6	127.197
C4	C5	H7	127.197	C5	C2	H8	116.648
C5	C2	H9	116.648	C5	C3	H10	116.648
C5	C3	H11	116.648	C5	C4	H12	116.648
C5	C4	H13	116.648	H8	C2	H9	111.465
H10	C3	H11	111.465	H12	C4	H13	111.465

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

using model chemistry: B2PLYP=FULL/6-31G**

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/6-31G**

States and conformations

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