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	hartrees
Energy at 0K	-194.858037
Energy at 298.15K
HF Energy	-193.974403
Nuclear repulsion energy	179.766530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3183	3183	0.00
2	A₁'	3108	3108	0.00
3	A₁'	1577	1577	0.00
4	A₁'	1144	1144	0.00
5	A₁'	929	929	0.00
6	A₁"	1022	1022	0.00
7	A₂'	3169	3169	0.00
8	A₂'	975	975	0.00
9	A₂"	3176	3176	103.17
10	A₂"	1281	1281	37.45
11	A₂"	868	868	4.99
12	E'	3174	3174	56.96
12	E'	3174	3174	56.96
13	E'	3103	3103	70.28
13	E'	3103	3103	70.28
14	E'	1527	1527	0.53
14	E'	1527	1527	0.53
15	E'	1292	1292	1.92
15	E'	1292	1292	1.92
16	E'	1135	1135	0.45
16	E'	1135	1135	0.45
17	E'	926	926	0.59
17	E'	926	926	0.59
18	E'	544	544	0.17
18	E'	544	544	0.17
19	E"	1238	1238	0.00
19	E"	1238	1238	0.00
20	E"	1173	1173	0.00
20	E"	1173	1173	0.00
21	E"	1052	1052	0.00
21	E"	1052	1052	0.00
22	E"	811	811	0.00
22	E"	811	811	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.940
C2	0.000	1.237	0.000
C3	1.071	-0.618	0.000
C4	-1.071	-0.618	0.000
C5	0.000	0.000	-0.940
H6	0.000	0.000	2.024
H7	0.000	0.000	-2.024
H8	0.902	1.845	0.000
H9	-0.902	1.845	0.000
H10	1.146	-1.703	0.000
H11	2.048	-0.141	0.000
H12	-2.048	-0.141	0.000
H13	-1.146	-1.703	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5532	1.5532	1.5532	1.8794	1.0843	2.9637	2.2581	2.2581	2.2581	2.2581	2.2581	2.2581
C2	1.5532		2.1420	2.1420	1.5532	2.3719	2.3719	1.0877	1.0877	3.1557	2.4687	2.4687	3.1557
C3	1.5532	2.1420		2.1420	1.5532	2.3719	2.3719	2.4687	3.1557	1.0877	1.0877	3.1557	2.4687
C4	1.5532	2.1420	2.1420		1.5532	2.3719	2.3719	3.1557	2.4687	2.4687	3.1557	1.0877	1.0877
C5	1.8794	1.5532	1.5532	1.5532		2.9637	1.0843	2.2581	2.2581	2.2581	2.2581	2.2581	2.2581
H6	1.0843	2.3719	2.3719	2.3719	2.9637		4.0480	2.8831	2.8831	2.8831	2.8831	2.8831	2.8831
H7	2.9637	2.3719	2.3719	2.3719	1.0843	4.0480		2.8831	2.8831	2.8831	2.8831	2.8831	2.8831
H8	2.2581	1.0877	2.4687	3.1557	2.2581	2.8831	2.8831		1.8039	3.5564	2.2929	3.5564	4.0968
H9	2.2581	1.0877	3.1557	2.4687	2.2581	2.8831	2.8831	1.8039		4.0968	3.5564	2.2929	3.5564
H10	2.2581	3.1557	1.0877	2.4687	2.2581	2.8831	2.8831	3.5564	4.0968		1.8039	3.5564	2.2929
H11	2.2581	2.4687	1.0877	3.1557	2.2581	2.8831	2.8831	2.2929	3.5564	1.8039		4.0968	3.5564
H12	2.2581	2.4687	3.1557	1.0877	2.2581	2.8831	2.8831	3.5564	2.2929	3.5564	4.0968		1.8039
H13	2.2581	3.1557	2.4687	1.0877	2.2581	2.8831	2.8831	4.0968	3.5564	2.2929	3.5564	1.8039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.458	C1	C2	H8	116.422
C1	C2	H9	116.422	C1	C3	C5	74.458
C1	C3	H10	116.422	C1	C3	H11	116.422
C1	C4	C5	74.458	C1	C4	H12	116.422
C1	C4	H13	116.422	C2	C1	C3	87.189
C2	C1	C4	87.189	C2	C1	H6	127.229
C2	C5	C3	87.189	C2	C5	C4	87.189
C2	C5	H7	127.229	C3	C1	C4	87.189
C3	C1	H6	127.229	C3	C5	C4	87.189
C3	C5	H7	127.229	C4	C1	H6	127.229
C4	C5	H7	127.229	C5	C2	H8	116.422
C5	C2	H9	116.422	C5	C3	H10	116.422
C5	C3	H11	116.422	C5	C4	H12	116.422
C5	C4	H13	116.422	H8	C2	H9	112.045
H10	C3	H11	112.045	H12	C4	H13	112.045

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

using model chemistry: MP3/Def2TZVPP

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: MP3/Def2TZVPP

States and conformations

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