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	hartrees
Energy at 0K	-194.488747
Energy at 298.15K
HF Energy	-193.905541
Nuclear repulsion energy	180.375299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3238	2991	0.00
2	A₁'	3179	2936	0.00
3	A₁'	1648	1523	0.00
4	A₁'	1192	1101	0.00
5	A₁'	964	890	0.00
6	A₁"	1054	974	0.00
7	A₂'	3232	2986	0.00
8	A₂'	1021	943	0.00
9	A₂"	3231	2985	116.46
10	A₂"	1351	1248	33.58
11	A₂"	909	840	5.82
12	E'	3239	2992	65.69
12	E'	3239	2992	65.69
13	E'	3172	2930	68.61
13	E'	3172	2930	68.61
14	E'	1598	1476	0.08
14	E'	1598	1476	0.08
15	E'	1348	1246	1.26
15	E'	1348	1246	1.26
16	E'	1180	1090	0.41
16	E'	1180	1090	0.41
17	E'	964	891	0.67
17	E'	964	891	0.67
18	E'	578	534	0.29
18	E'	578	534	0.29
19	E"	1290	1192	0.00
19	E"	1290	1192	0.00
20	E"	1230	1136	0.00
20	E"	1230	1136	0.00
21	E"	1088	1005	0.00
21	E"	1088	1005	0.00
22	E"	851	786	0.00
22	E"	851	786	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.934
C2	0.000	1.230	0.000
C3	1.066	-0.615	0.000
C4	-1.066	-0.615	0.000
C5	0.000	0.000	-0.934
H6	0.000	0.000	2.022
H7	0.000	0.000	-2.022
H8	0.899	1.846	0.000
H9	-0.899	1.846	0.000
H10	1.149	-1.701	0.000
H11	2.048	-0.144	0.000
H12	-2.048	-0.144	0.000
H13	-1.149	-1.701	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5449	1.5449	1.5449	1.8685	1.0874	2.9559	2.2557	2.2557	2.2557	2.2557	2.2557	2.2557
C2	1.5449		2.1311	2.1311	1.5449	2.3666	2.3666	1.0895	1.0895	3.1490	2.4668	2.4668	3.1490
C3	1.5449	2.1311		2.1311	1.5449	2.3666	2.3666	2.4668	3.1490	1.0895	1.0895	3.1490	2.4668
C4	1.5449	2.1311	2.1311		1.5449	2.3666	2.3666	3.1490	2.4668	2.4668	3.1490	1.0895	1.0895
C5	1.8685	1.5449	1.5449	1.5449		2.9559	1.0874	2.2557	2.2557	2.2557	2.2557	2.2557	2.2557
H6	1.0874	2.3666	2.3666	2.3666	2.9559		4.0433	2.8814	2.8814	2.8814	2.8814	2.8814	2.8814
H7	2.9559	2.3666	2.3666	2.3666	1.0874	4.0433		2.8814	2.8814	2.8814	2.8814	2.8814	2.8814
H8	2.2557	1.0895	2.4668	3.1490	2.2557	2.8814	2.8814		1.7978	3.5562	2.2984	3.5562	4.0962
H9	2.2557	1.0895	3.1490	2.4668	2.2557	2.8814	2.8814	1.7978		4.0962	3.5562	2.2984	3.5562
H10	2.2557	3.1490	1.0895	2.4668	2.2557	2.8814	2.8814	3.5562	4.0962		1.7978	3.5562	2.2984
H11	2.2557	2.4668	1.0895	3.1490	2.2557	2.8814	2.8814	2.2984	3.5562	1.7978		4.0962	3.5562
H12	2.2557	2.4668	3.1490	1.0895	2.2557	2.8814	2.8814	3.5562	2.2984	3.5562	4.0962		1.7978
H13	2.2557	3.1490	2.4668	1.0895	2.2557	2.8814	2.8814	4.0962	3.5562	2.2984	3.5562	1.7978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.420	C1	C2	H8	116.742
C1	C2	H9	116.742	C1	C3	C5	74.420
C1	C3	H10	116.742	C1	C3	H11	116.742
C1	C4	C5	74.420	C1	C4	H12	116.742
C1	C4	H13	116.742	C2	C1	C3	87.217
C2	C1	C4	87.217	C2	C1	H6	127.210
C2	C5	C3	87.217	C2	C5	C4	87.217
C2	C5	H7	127.210	C3	C1	C4	87.217
C3	C1	H6	127.210	C3	C5	C4	87.217
C3	C5	H7	127.210	C4	C1	H6	127.210
C4	C5	H7	127.210	C5	C2	H8	116.742
C5	C2	H9	116.742	C5	C3	H10	116.742
C5	C3	H11	116.742	C5	C4	H12	116.742
C5	C4	H13	116.742	H8	C2	H9	111.196
H10	C3	H11	111.196	H12	C4	H13	111.196

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

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

States and conformations

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