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	hartrees
Energy at 0K	-194.309580
Energy at 298.15K
HF Energy	-193.810763
Nuclear repulsion energy	176.426912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3163	3163	0.00
2	A₁'	3083	3083	0.00
3	A₁'	1597	1597	0.00
4	A₁'	1138	1138	0.00
5	A₁'	946	946	0.00
6	A₁"	1018	1018	0.00
7	A₂'	3143	3143	0.00
8	A₂'	982	982	0.00
9	A₂"	3148	3148	101.35
10	A₂"	1283	1283	30.59
11	A₂"	822	822	4.88
12	E'	3151	3151	61.70
12	E'	3151	3151	61.70
13	E'	3077	3077	61.76
13	E'	3077	3077	61.76
14	E'	1554	1554	0.54
14	E'	1554	1554	0.54
15	E'	1264	1264	1.63
15	E'	1264	1264	1.63
16	E'	1134	1134	0.22
16	E'	1134	1134	0.22
17	E'	882	882	1.42
17	E'	882	882	1.42
18	E'	552	552	0.13
18	E'	552	552	0.13
19	E"	1267	1267	0.00
19	E"	1267	1267	0.00
20	E"	1172	1172	0.00
20	E"	1172	1172	0.00
21	E"	1064	1064	0.00
21	E"	1064	1064	0.00
22	E"	765	765	0.00
22	E"	765	765	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.963
C2	0.000	1.262	0.000
C3	1.093	-0.631	0.000
C4	-1.093	-0.631	0.000
C5	0.000	0.000	-0.963
H6	0.000	0.000	2.056
H7	0.000	0.000	-2.056
H8	0.909	1.877	0.000
H9	-0.909	1.877	0.000
H10	1.171	-1.726	0.000
H11	2.080	-0.151	0.000
H12	-2.080	-0.151	0.000
H13	-1.171	-1.726	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5871	1.5871	1.5871	1.9253	1.0937	3.0190	2.2972	2.2972	2.2972	2.2972	2.2972	2.2972
C2	1.5871		2.1856	2.1856	1.5871	2.4127	2.4127	1.0978	1.0978	3.2091	2.5148	2.5148	3.2091
C3	1.5871	2.1856		2.1856	1.5871	2.4127	2.4127	2.5148	3.2091	1.0978	1.0978	3.2091	2.5148
C4	1.5871	2.1856	2.1856		1.5871	2.4127	2.4127	3.2091	2.5148	2.5148	3.2091	1.0978	1.0978
C5	1.9253	1.5871	1.5871	1.5871		3.0190	1.0937	2.2972	2.2972	2.2972	2.2972	2.2972	2.2972
H6	1.0937	2.4127	2.4127	2.4127	3.0190		4.1128	2.9290	2.9290	2.9290	2.9290	2.9290	2.9290
H7	3.0190	2.4127	2.4127	2.4127	1.0937	4.1128		2.9290	2.9290	2.9290	2.9290	2.9290	2.9290
H8	2.2972	1.0978	2.5148	3.2091	2.2972	2.9290	2.9290		1.8182	3.6126	2.3423	3.6126	4.1605
H9	2.2972	1.0978	3.2091	2.5148	2.2972	2.9290	2.9290	1.8182		4.1605	3.6126	2.3423	3.6126
H10	2.2972	3.2091	1.0978	2.5148	2.2972	2.9290	2.9290	3.6126	4.1605		1.8182	3.6126	2.3423
H11	2.2972	2.5148	1.0978	3.2091	2.2972	2.9290	2.9290	2.3423	3.6126	1.8182		4.1605	3.6126
H12	2.2972	2.5148	3.2091	1.0978	2.2972	2.9290	2.9290	3.6126	2.3423	3.6126	4.1605		1.8182
H13	2.2972	3.2091	2.5148	1.0978	2.2972	2.9290	2.9290	4.1605	3.6126	2.3423	3.6126	1.8182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.680	C1	C2	H8	116.466
C1	C2	H9	116.466	C1	C3	C5	74.680
C1	C3	H10	116.466	C1	C3	H11	116.466
C1	C4	C5	74.680	C1	C4	H12	116.466
C1	C4	H13	116.466	C2	C1	C3	87.028
C2	C1	C4	87.028	C2	C1	H6	127.340
C2	C5	C3	87.028	C2	C5	C4	87.028
C2	C5	H7	127.340	C3	C1	C4	87.028
C3	C1	H6	127.340	C3	C5	C4	87.028
C3	C5	H7	127.340	C4	C1	H6	127.340
C4	C5	H7	127.340	C5	C2	H8	116.466
C5	C2	H9	116.466	C5	C3	H10	116.466
C5	C3	H11	116.466	C5	C4	H12	116.466
C5	C4	H13	116.466	H8	C2	H9	111.813
H10	C3	H11	111.813	H12	C4	H13	111.813

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

using model chemistry: MP3=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: MP3=FULL/6-31G

States and conformations

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