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	hartrees
Energy at 0K	-194.604673
Energy at 298.15K
HF Energy	-193.904517
Nuclear repulsion energy	179.250151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3139	2989	0.00
2	A₁'	3083	2936	0.00
3	A₁'	1597	1521	0.00
4	A₁'	1156	1101	0.00
5	A₁'	937	892	0.00
6	A₁"	1018	970	0.00
7	A₂'	3136	2986	0.00
8	A₂'	991	943	0.00
9	A₂"	3133	2984	115.13
10	A₂"	1294	1232	30.97
11	A₂"	873	831	4.99
12	E'	3142	2993	63.75
12	E'	3142	2993	63.75
13	E'	3077	2931	66.65
13	E'	3077	2931	66.65
14	E'	1548	1474	0.09
14	E'	1548	1474	0.09
15	E'	1295	1233	1.36
15	E'	1295	1233	1.36
16	E'	1143	1089	0.32
16	E'	1143	1089	0.32
17	E'	928	884	0.63
17	E'	928	884	0.63
18	E'	562	535	0.23
18	E'	562	535	0.23
19	E"	1243	1183	0.00
19	E"	1243	1183	0.00
20	E"	1181	1124	0.00
20	E"	1181	1124	0.00
21	E"	1050	1000	0.00
21	E"	1050	1000	0.00
22	E"	817	778	0.00
22	E"	817	778	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.940
C2	0.000	1.238	0.000
C3	1.072	-0.619	0.000
C4	-1.072	-0.619	0.000
C5	0.000	0.000	-0.940
H6	0.000	0.000	2.036
H7	0.000	0.000	-2.036
H8	0.906	1.857	0.000
H9	-0.906	1.857	0.000
H10	1.155	-1.713	0.000
H11	2.061	-0.144	0.000
H12	-2.061	-0.144	0.000
H13	-1.155	-1.713	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5543	1.5543	1.5543	1.8805	1.0955	2.9759	2.2699	2.2699	2.2699	2.2699	2.2699	2.2699
C2	1.5543		2.1436	2.1436	1.5543	2.3824	2.3824	1.0974	1.0974	3.1687	2.4811	2.4811	3.1687
C3	1.5543	2.1436		2.1436	1.5543	2.3824	2.3824	2.4811	3.1687	1.0974	1.0974	3.1687	2.4811
C4	1.5543	2.1436	2.1436		1.5543	2.3824	2.3824	3.1687	2.4811	2.4811	3.1687	1.0974	1.0974
C5	1.8805	1.5543	1.5543	1.5543		2.9759	1.0955	2.2699	2.2699	2.2699	2.2699	2.2699	2.2699
H6	1.0955	2.3824	2.3824	2.3824	2.9759		4.0714	2.9005	2.9005	2.9005	2.9005	2.9005	2.9005
H7	2.9759	2.3824	2.3824	2.3824	1.0955	4.0714		2.9005	2.9005	2.9005	2.9005	2.9005	2.9005
H8	2.2699	1.0974	2.4811	3.1687	2.2699	2.9005	2.9005		1.8120	3.5785	2.3101	3.5785	4.1221
H9	2.2699	1.0974	3.1687	2.4811	2.2699	2.9005	2.9005	1.8120		4.1221	3.5785	2.3101	3.5785
H10	2.2699	3.1687	1.0974	2.4811	2.2699	2.9005	2.9005	3.5785	4.1221		1.8120	3.5785	2.3101
H11	2.2699	2.4811	1.0974	3.1687	2.2699	2.9005	2.9005	2.3101	3.5785	1.8120		4.1221	3.5785
H12	2.2699	2.4811	3.1687	1.0974	2.2699	2.9005	2.9005	3.5785	2.3101	3.5785	4.1221		1.8120
H13	2.2699	3.1687	2.4811	1.0974	2.2699	2.9005	2.9005	4.1221	3.5785	2.3101	3.5785	1.8120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.449	C1	C2	H8	116.698
C1	C2	H9	116.698	C1	C3	C5	74.449
C1	C3	H10	116.698	C1	C3	H11	116.698
C1	C4	C5	74.449	C1	C4	H12	116.698
C1	C4	H13	116.698	C2	C1	C3	87.195
C2	C1	C4	87.195	C2	C1	H6	127.225
C2	C5	C3	87.195	C2	C5	C4	87.195
C2	C5	H7	127.225	C3	C1	C4	87.195
C3	C1	H6	127.225	C3	C5	C4	87.195
C3	C5	H7	127.225	C4	C1	H6	127.225
C4	C5	H7	127.225	C5	C2	H8	116.698
C5	C2	H9	116.698	C5	C3	H10	116.698
C5	C3	H11	116.698	C5	C4	H12	116.698
C5	C4	H13	116.698	H8	C2	H9	111.301
H10	C3	H11	111.301	H12	C4	H13	111.301

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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