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	hartrees
Energy at 0K	-193.347463
Energy at 298.15K
HF Energy	-192.822448
Nuclear repulsion energy	175.478619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3146	3080
2	A₁'	3055	2990
3	A₁'	1580	1547
4	A₁'	1104	1080
5	A₁'	931	912
6	A₁"	1018	997
7	A₂'	3122	3056
8	A₂'	955	935
9	A₂"	3133	3066
10	A₂"	1252	1226
11	A₂"	782	766
12	E'	3130	3063
12	E'	3130	3063
13	E'	3050	2986
13	E'	3050	2985
14	E'	1540	1507
14	E'	1540	1507
15	E'	1251	1225
15	E'	1251	1225
16	E'	1250	1223
16	E'	1250	1223
17	E'	1111	1088
17	E'	1111	1088
18	E'	858	840
18	E'	858	840
19	E'	544	532
19	E'	543	531
20	E"	1157	1132
20	E"	1157	1132
21	E"	1066	1044
21	E"	1066	1044
22	E"	734	719
22	E"	734	719

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.974
C2	0.000	1.270	0.000
C3	1.100	-0.635	0.000
C4	-1.100	-0.635	0.000
C5	0.000	0.000	-0.974
H6	0.000	0.000	2.064
H7	0.000	0.000	-2.064
H8	0.915	1.876	0.000
H9	-0.915	1.876	0.000
H10	1.167	-1.730	0.000
H11	2.082	-0.146	0.000
H12	-2.082	-0.146	0.000
H13	-1.167	-1.730	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.6001	1.6001	1.6001	1.9472	1.0909	3.0381	2.3027	2.3027	2.3027	2.3027	2.3027	2.3027
C2	1.6001		2.1993	2.1993	1.6001	2.4237	2.4237	1.0970	1.0970	3.2186	2.5173	2.5173	3.2186
C3	1.6001	2.1993		2.1993	1.6001	2.4237	2.4237	2.5173	3.2186	1.0970	1.0970	3.2186	2.5173
C4	1.6001	2.1993	2.1993		1.6001	2.4237	2.4237	3.2186	2.5173	2.5173	3.2186	1.0970	1.0970
C5	1.9472	1.6001	1.6001	1.6001		3.0381	1.0909	2.3027	2.3027	2.3027	2.3027	2.3027	2.3027
H6	1.0909	2.4237	2.4237	2.4237	3.0381		4.1289	2.9354	2.9354	2.9354	2.9354	2.9354	2.9354
H7	3.0381	2.4237	2.4237	2.4237	1.0909	4.1289		2.9354	2.9354	2.9354	2.9354	2.9354	2.9354
H8	2.3027	1.0970	2.5173	3.2186	2.3027	2.9354	2.9354		1.8291	3.6143	2.3341	3.6143	4.1632
H9	2.3027	1.0970	3.2186	2.5173	2.3027	2.9354	2.9354	1.8291		4.1632	3.6143	2.3341	3.6143
H10	2.3027	3.2186	1.0970	2.5173	2.3027	2.9354	2.9354	3.6143	4.1632		1.8291	3.6143	2.3341
H11	2.3027	2.5173	1.0970	3.2186	2.3027	2.9354	2.9354	2.3341	3.6143	1.8291		4.1632	3.6143
H12	2.3027	2.5173	3.2186	1.0970	2.3027	2.9354	2.9354	3.6143	2.3341	3.6143	4.1632		1.8291
H13	2.3027	3.2186	2.5173	1.0970	2.3027	2.9354	2.9354	4.1632	3.6143	2.3341	3.6143	1.8291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.958	C1	C2	H8	115.994
C1	C2	H9	115.994	C1	C3	C5	74.958
C1	C3	H10	115.994	C1	C3	H11	115.994
C1	C4	C5	74.958	C1	C4	H12	115.994
C1	C4	H13	115.994	C2	C1	C3	86.827
C2	C1	C4	86.827	C2	C1	H6	127.479
C2	C5	C3	86.827	C2	C5	C4	86.827
C2	C5	H7	127.479	C3	C1	C4	86.827
C3	C1	H6	127.479	C3	C5	C4	86.827
C3	C5	H7	127.479	C4	C1	H6	127.479
C4	C5	H7	127.479	C5	C2	H8	115.994
C5	C2	H9	115.994	C5	C3	H10	115.994
C5	C3	H11	115.994	C5	C4	H12	115.994
C5	C4	H13	115.994	H8	C2	H9	112.953
H10	C3	H11	112.953	H12	C4	H13	112.953

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

using model chemistry: MP4=FULL/3-21G

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: MP4=FULL/3-21G

States and conformations

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