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	hartrees
Energy at 0K	-194.898704
Energy at 298.15K
HF Energy	-193.969681
Nuclear repulsion energy	180.675802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3164	3004	0.00
2	A₁'	3099	2942	0.00
3	A₁'	1566	1487	0.00
4	A₁'	1148	1090	0.00
5	A₁'	914	868	0.00
6	A₁"	1018	967	0.00
7	A₂'	3158	2998	0.00
8	A₂'	970	921	0.00
9	A₂"	3145	2986	101.04
10	A₂"	1259	1195	41.47
11	A₂"	871	827	4.75
12	E'	3161	3001	50.57
12	E'	3161	3001	50.57
13	E'	3097	2940	66.40
13	E'	3097	2940	66.40
14	E'	1515	1439	0.78
14	E'	1515	1439	0.78
15	E'	1278	1213	2.86
15	E'	1278	1213	2.86
16	E'	1125	1068	0.49
16	E'	1125	1068	0.49
17	E'	933	886	0.37
17	E'	933	886	0.37
18	E'	542	515	0.14
18	E'	542	515	0.14
19	E"	1233	1171	0.00
19	E"	1233	1171	0.00
20	E"	1155	1097	0.00
20	E"	1155	1097	0.00
21	E"	1042	989	0.00
21	E"	1042	989	0.00
22	E"	818	776	0.00
22	E"	818	776	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.933
C2	0.000	1.230	0.000
C3	1.065	-0.615	0.000
C4	-1.065	-0.615	0.000
C5	0.000	0.000	-0.933
H6	0.000	0.000	2.016
H7	0.000	0.000	-2.016
H8	0.901	1.836	0.000
H9	-0.901	1.836	0.000
H10	1.139	-1.698	0.000
H11	2.040	-0.137	0.000
H12	-2.040	-0.137	0.000
H13	-1.139	-1.698	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5439	1.5439	1.5439	1.8658	1.0835	2.9493	2.2475	2.2475	2.2475	2.2475	2.2475	2.2475
C2	1.5439		2.1306	2.1306	1.5439	2.3620	2.3620	1.0856	1.0856	3.1420	2.4561	2.4561	3.1420
C3	1.5439	2.1306		2.1306	1.5439	2.3620	2.3620	2.4561	3.1420	1.0856	1.0856	3.1420	2.4561
C4	1.5439	2.1306	2.1306		1.5439	2.3620	2.3620	3.1420	2.4561	2.4561	3.1420	1.0856	1.0856
C5	1.8658	1.5439	1.5439	1.5439		2.9493	1.0835	2.2475	2.2475	2.2475	2.2475	2.2475	2.2475
H6	1.0835	2.3620	2.3620	2.3620	2.9493		4.0328	2.8718	2.8718	2.8718	2.8718	2.8718	2.8718
H7	2.9493	2.3620	2.3620	2.3620	1.0835	4.0328		2.8718	2.8718	2.8718	2.8718	2.8718	2.8718
H8	2.2475	1.0856	2.4561	3.1420	2.2475	2.8718	2.8718		1.8021	3.5417	2.2782	3.5417	4.0803
H9	2.2475	1.0856	3.1420	2.4561	2.2475	2.8718	2.8718	1.8021		4.0803	3.5417	2.2782	3.5417
H10	2.2475	3.1420	1.0856	2.4561	2.2475	2.8718	2.8718	3.5417	4.0803		1.8021	3.5417	2.2782
H11	2.2475	2.4561	1.0856	3.1420	2.2475	2.8718	2.8718	2.2782	3.5417	1.8021		4.0803	3.5417
H12	2.2475	2.4561	3.1420	1.0856	2.2475	2.8718	2.8718	3.5417	2.2782	3.5417	4.0803		1.8021
H13	2.2475	3.1420	2.4561	1.0856	2.2475	2.8718	2.8718	4.0803	3.5417	2.2782	3.5417	1.8021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.354	C1	C2	H8	116.383
C1	C2	H9	116.383	C1	C3	C5	74.354
C1	C3	H10	116.383	C1	C3	H11	116.383
C1	C4	C5	74.354	C1	C4	H12	116.383
C1	C4	H13	116.383	C2	C1	C3	87.264
C2	C1	C4	87.264	C2	C1	H6	127.177
C2	C5	C3	87.264	C2	C5	C4	87.264
C2	C5	H7	127.177	C3	C1	C4	87.264
C3	C1	H6	127.177	C3	C5	C4	87.264
C3	C5	H7	127.177	C4	C1	H6	127.177
C4	C5	H7	127.177	C5	C2	H8	116.383
C5	C2	H9	116.383	C5	C3	H10	116.383
C5	C3	H11	116.383	C5	C4	H12	116.383
C5	C4	H13	116.383	H8	C2	H9	112.204
H10	C3	H11	112.204	H12	C4	H13	112.204

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

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

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