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	hartrees
Energy at 0K	-194.703743
Energy at 298.15K
HF Energy	-193.974791
Nuclear repulsion energy	181.033338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3246	3246	0.00
2	A₁'	3177	3177	0.00
3	A₁'	1630	1630	0.00
4	A₁'	1183	1183	0.00
5	A₁'	956	956	0.00
6	A₁"	1057	1057	0.00
7	A₂'	3234	3234	0.00
8	A₂'	1009	1009	0.00
9	A₂"	3239	3239	111.52
10	A₂"	1338	1338	37.81
11	A₂"	904	904	5.66
12	E'	3241	3241	63.39
12	E'	3241	3241	63.39
13	E'	3171	3171	74.26
13	E'	3171	3171	74.26
14	E'	1578	1578	0.46
14	E'	1578	1578	0.46
15	E'	1346	1346	1.75
15	E'	1346	1346	1.75
16	E'	1173	1173	0.48
16	E'	1173	1173	0.48
17	E'	961	961	0.60
17	E'	961	961	0.60
18	E'	564	564	0.23
18	E'	564	564	0.23
19	E"	1288	1288	0.00
19	E"	1288	1288	0.00
20	E"	1222	1222	0.00
20	E"	1222	1222	0.00
21	E"	1089	1089	0.00
21	E"	1089	1089	0.00
22	E"	844	844	0.00
22	E"	844	844	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.932
C2	0.000	1.228	0.000
C3	1.063	-0.614	0.000
C4	-1.063	-0.614	0.000
C5	0.000	0.000	-0.932
H6	0.000	0.000	2.011
H7	0.000	0.000	-2.011
H8	0.895	1.835	0.000
H9	-0.895	1.835	0.000
H10	1.142	-1.693	0.000
H11	2.037	-0.143	0.000
H12	-2.037	-0.143	0.000
H13	-1.142	-1.693	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5412	1.5412	1.5412	1.8635	1.0789	2.9425	2.2444	2.2444	2.2444	2.2444	2.2444	2.2444
C2	1.5412		2.1264	2.1264	1.5412	2.3559	2.3559	1.0817	1.0817	3.1357	2.4549	2.4549	3.1357
C3	1.5412	2.1264		2.1264	1.5412	2.3559	2.3559	2.4549	3.1357	1.0817	1.0817	3.1357	2.4549
C4	1.5412	2.1264	2.1264		1.5412	2.3559	2.3559	3.1357	2.4549	2.4549	3.1357	1.0817	1.0817
C5	1.8635	1.5412	1.5412	1.5412		2.9425	1.0789	2.2444	2.2444	2.2444	2.2444	2.2444	2.2444
H6	1.0789	2.3559	2.3559	2.3559	2.9425		4.0214	2.8657	2.8657	2.8657	2.8657	2.8657	2.8657
H7	2.9425	2.3559	2.3559	2.3559	1.0789	4.0214		2.8657	2.8657	2.8657	2.8657	2.8657	2.8657
H8	2.2444	1.0817	2.4549	3.1357	2.2444	2.8657	2.8657		1.7899	3.5366	2.2838	3.5366	4.0737
H9	2.2444	1.0817	3.1357	2.4549	2.2444	2.8657	2.8657	1.7899		4.0737	3.5366	2.2838	3.5366
H10	2.2444	3.1357	1.0817	2.4549	2.2444	2.8657	2.8657	3.5366	4.0737		1.7899	3.5366	2.2838
H11	2.2444	2.4549	1.0817	3.1357	2.2444	2.8657	2.8657	2.2838	3.5366	1.7899		4.0737	3.5366
H12	2.2444	2.4549	3.1357	1.0817	2.2444	2.8657	2.8657	3.5366	2.2838	3.5366	4.0737		1.7899
H13	2.2444	3.1357	2.4549	1.0817	2.2444	2.8657	2.8657	4.0737	3.5366	2.2838	3.5366	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.395	C1	C2	H8	116.578
C1	C2	H9	116.578	C1	C3	C5	74.395
C1	C3	H10	116.578	C1	C3	H11	116.578
C1	C4	C5	74.395	C1	C4	H12	116.578
C1	C4	H13	116.578	C2	C1	C3	87.235
C2	C1	C4	87.235	C2	C1	H6	127.197
C2	C5	C3	87.235	C2	C5	C4	87.235
C2	C5	H7	127.197	C3	C1	C4	87.235
C3	C1	H6	127.197	C3	C5	C4	87.235
C3	C5	H7	127.197	C4	C1	H6	127.197
C4	C5	H7	127.197	C5	C2	H8	116.578
C5	C2	H9	116.578	C5	C3	H10	116.578
C5	C3	H11	116.578	C5	C4	H12	116.578
C5	C4	H13	116.578	H8	C2	H9	111.656
H10	C3	H11	111.656	H12	C4	H13	111.656

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

using model chemistry: CID/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: CID/Def2TZVPP

States and conformations

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