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	hartrees
Energy at 0K	-194.491474
Energy at 298.15K
HF Energy	-193.905531
Nuclear repulsion energy	180.327230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3234	2994	0.00
2	A₁'	3175	2940	0.00
3	A₁'	1647	1525	0.00
4	A₁'	1190	1102	0.00
5	A₁'	963	891	0.00
6	A₁"	1053	975	0.00
7	A₂'	3228	2988	0.00
8	A₂'	1020	944	0.00
9	A₂"	3227	2988	118.78
10	A₂"	1349	1249	33.04
11	A₂"	907	840	5.71
12	E'	3235	2995	67.16
12	E'	3235	2995	67.16
13	E'	3169	2934	70.01
13	E'	3169	2934	70.01
14	E'	1597	1478	0.06
14	E'	1597	1478	0.06
15	E'	1347	1247	1.20
15	E'	1347	1247	1.20
16	E'	1179	1092	0.43
16	E'	1179	1092	0.43
17	E'	962	891	0.66
17	E'	962	891	0.66
18	E'	577	534	0.27
18	E'	577	534	0.27
19	E"	1289	1193	0.00
19	E"	1289	1193	0.00
20	E"	1229	1138	0.00
20	E"	1229	1138	0.00
21	E"	1087	1007	0.00
21	E"	1087	1007	0.00
22	E"	849	786	0.00
22	E"	849	786	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.935
C2	0.000	1.231	0.000
C3	1.066	-0.615	0.000
C4	-1.066	-0.615	0.000
C5	0.000	0.000	-0.935
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	1.150	-1.702	0.000
H11	2.049	-0.145	0.000
H12	-2.049	-0.145	0.000
H13	-1.150	-1.702	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5453	1.5453	1.5453	1.8692	1.0876	2.9568	2.2563	2.2563	2.2563	2.2563	2.2563	2.2563
C2	1.5453		2.1317	2.1317	1.5453	2.3672	2.3672	1.0897	1.0897	3.1498	2.4674	2.4674	3.1498
C3	1.5453	2.1317		2.1317	1.5453	2.3672	2.3672	2.4674	3.1498	1.0897	1.0897	3.1498	2.4674
C4	1.5453	2.1317	2.1317		1.5453	2.3672	2.3672	3.1498	2.4674	2.4674	3.1498	1.0897	1.0897
C5	1.8692	1.5453	1.5453	1.5453		2.9568	1.0876	2.2563	2.2563	2.2563	2.2563	2.2563	2.2563
H6	1.0876	2.3672	2.3672	2.3672	2.9568		4.0444	2.8821	2.8821	2.8821	2.8821	2.8821	2.8821
H7	2.9568	2.3672	2.3672	2.3672	1.0876	4.0444		2.8821	2.8821	2.8821	2.8821	2.8821	2.8821
H8	2.2563	1.0897	2.4674	3.1498	2.2563	2.8821	2.8821		1.7981	3.5570	2.2990	3.5570	4.0971
H9	2.2563	1.0897	3.1498	2.4674	2.2563	2.8821	2.8821	1.7981		4.0971	3.5570	2.2990	3.5570
H10	2.2563	3.1498	1.0897	2.4674	2.2563	2.8821	2.8821	3.5570	4.0971		1.7981	3.5570	2.2990
H11	2.2563	2.4674	1.0897	3.1498	2.2563	2.8821	2.8821	2.2990	3.5570	1.7981		4.0971	3.5570
H12	2.2563	2.4674	3.1498	1.0897	2.2563	2.8821	2.8821	3.5570	2.2990	3.5570	4.0971		1.7981
H13	2.2563	3.1498	2.4674	1.0897	2.2563	2.8821	2.8821	4.0971	3.5570	2.2990	3.5570	1.7981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.425	C1	C2	H8	116.743
C1	C2	H9	116.743	C1	C3	C5	74.425
C1	C3	H10	116.743	C1	C3	H11	116.743
C1	C4	C5	74.425	C1	C4	H12	116.743
C1	C4	H13	116.743	C2	C1	C3	87.213
C2	C1	C4	87.213	C2	C1	H6	127.212
C2	C5	C3	87.213	C2	C5	C4	87.213
C2	C5	H7	127.212	C3	C1	C4	87.213
C3	C1	H6	127.212	C3	C5	C4	87.213
C3	C5	H7	127.212	C4	C1	H6	127.212
C4	C5	H7	127.212	C5	C2	H8	116.743
C5	C2	H9	116.743	C5	C3	H10	116.743
C5	C3	H11	116.743	C5	C4	H12	116.743
C5	C4	H13	116.743	H8	C2	H9	111.192
H10	C3	H11	111.192	H12	C4	H13	111.192

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

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

States and conformations

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