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	hartrees
Energy at 0K	-194.731934
Energy at 298.15K
HF Energy	-193.923009
Nuclear repulsion energy	177.544118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3119	3047
2	A₁'	3065	2994
3	A₁'	1586	1549
4	A₁'	1144	1117
5	A₁'	924	903
6	A₁"	1007	984
7	A₂'	3125	3053
8	A₂'	983	961
9	A₂"	3114	3042
10	A₂"	1277	1247
11	A₂"	861	841
12	E'	3131	3058
12	E'	3131	3058
13	E'	3061	2991
13	E'	3061	2991
14	E'	1537	1502
14	E'	1537	1501
15	E'	1278	1249
15	E'	1278	1249
16	E'	1133	1107
16	E'	1133	1107
17	E'	918	896
17	E'	918	896
18	E'	555	542
18	E'	554	541
19	E"	1229	1200
19	E"	1228	1200
20	E"	1165	1138
20	E"	1165	1138
21	E"	1040	1016
21	E"	1039	1015
22	E"	807	788
22	E"	807	788

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.952
C2	0.000	1.249	0.000
C3	1.082	-0.625	0.000
C4	-1.082	-0.625	0.000
C5	0.000	0.000	-0.952
H6	0.000	0.000	2.055
H7	0.000	0.000	-2.055
H8	0.915	1.868	0.000
H9	-0.915	1.868	0.000
H10	1.160	-1.727	0.000
H11	2.076	-0.141	0.000
H12	-2.076	-0.141	0.000
H13	-1.160	-1.727	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5711	1.5711	1.5711	1.9048	1.1029	3.0077	2.2882	2.2882	2.2882	2.2882	2.2882	2.2882
C2	1.5711		2.1641	2.1641	1.5711	2.4053	2.4053	1.1050	1.1050	3.1946	2.4987	2.4987	3.1946
C3	1.5711	2.1641		2.1641	1.5711	2.4053	2.4053	2.4987	3.1946	1.1050	1.1050	3.1946	2.4987
C4	1.5711	2.1641	2.1641		1.5711	2.4053	2.4053	3.1946	2.4987	2.4987	3.1946	1.1050	1.1050
C5	1.9048	1.5711	1.5711	1.5711		3.0077	1.1029	2.2882	2.2882	2.2882	2.2882	2.2882	2.2882
H6	1.1029	2.4053	2.4053	2.4053	3.0077		4.1105	2.9245	2.9245	2.9245	2.9245	2.9245	2.9245
H7	3.0077	2.4053	2.4053	2.4053	1.1029	4.1105		2.9245	2.9245	2.9245	2.9245	2.9245	2.9245
H8	2.2882	1.1050	2.4987	3.1946	2.2882	2.9245	2.9245		1.8308	3.6036	2.3207	3.6036	4.1515
H9	2.2882	1.1050	3.1946	2.4987	2.2882	2.9245	2.9245	1.8308		4.1515	3.6036	2.3207	3.6036
H10	2.2882	3.1946	1.1050	2.4987	2.2882	2.9245	2.9245	3.6036	4.1515		1.8308	3.6036	2.3207
H11	2.2882	2.4987	1.1050	3.1946	2.2882	2.9245	2.9245	2.3207	3.6036	1.8308		4.1515	3.6036
H12	2.2882	2.4987	3.1946	1.1050	2.2882	2.9245	2.9245	3.6036	2.3207	3.6036	4.1515		1.8308
H13	2.2882	3.1946	2.4987	1.1050	2.2882	2.9245	2.9245	4.1515	3.6036	2.3207	3.6036	1.8308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.633	C1	C2	H8	116.451
C1	C2	H9	116.451	C1	C3	C5	74.633
C1	C3	H10	116.451	C1	C3	H11	116.451
C1	C4	C5	74.633	C1	C4	H12	116.451
C1	C4	H13	116.451	C2	C1	C3	87.063
C2	C1	C4	87.063	C2	C1	H6	127.316
C2	C5	C3	87.063	C2	C5	C4	87.063
C2	C5	H7	127.316	C3	C1	C4	87.063
C3	C1	H6	127.316	C3	C5	C4	87.063
C3	C5	H7	127.316	C4	C1	H6	127.316
C4	C5	H7	127.316	C5	C2	H8	116.451
C5	C2	H9	116.451	C5	C3	H10	116.451
C5	C3	H11	116.451	C5	C4	H12	116.451
C5	C4	H13	116.451	H8	C2	H9	111.877
H10	C3	H11	111.877	H12	C4	H13	111.877

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

using model chemistry: MP4/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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