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	hartrees
Energy at 0K	-194.671230
Energy at 298.15K
HF Energy	-193.918421
Nuclear repulsion energy	179.631079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3189	3002	0.00
2	A₁'	3125	2942	0.00
3	A₁'	1609	1515	0.00
4	A₁'	1158	1090	0.00
5	A₁'	938	883	0.00
6	A₁"	1028	968	0.00
7	A₂'	3184	2997	0.00
8	A₂'	993	934	0.00
9	A₂"	3182	2996	116.89
10	A₂"	1305	1229	25.19
11	A₂"	876	824	3.74
12	E'	3191	3004	66.26
12	E'	3191	3004	66.26
13	E'	3119	2936	71.23
13	E'	3119	2936	71.23
14	E'	1561	1469	0.06
14	E'	1561	1469	0.06
15	E'	1307	1230	0.80
15	E'	1307	1230	0.80
16	E'	1149	1082	0.81
16	E'	1149	1082	0.81
17	E'	933	878	0.29
17	E'	933	878	0.29
18	E'	558	525	0.13
18	E'	558	525	0.13
19	E"	1254	1181	0.00
19	E"	1254	1181	0.00
20	E"	1190	1120	0.00
20	E"	1190	1120	0.00
21	E"	1061	999	0.00
21	E"	1061	999	0.00
22	E"	821	772	0.00
22	E"	821	772	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.940
C2	0.000	1.236	0.000
C3	1.071	-0.618	0.000
C4	-1.071	-0.618	0.000
C5	0.000	0.000	-0.940
H6	0.000	0.000	2.028
H7	0.000	0.000	-2.028
H8	0.902	1.850	0.000
H9	-0.902	1.850	0.000
H10	1.152	-1.706	0.000
H11	2.053	-0.144	0.000
H12	-2.053	-0.144	0.000
H13	-1.152	-1.706	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5529	1.5529	1.5529	1.8793	1.0883	2.9677	2.2628	2.2628	2.2628	2.2628	2.2628	2.2628
C2	1.5529		2.1413	2.1413	1.5529	2.3751	2.3751	1.0910	1.0910	3.1598	2.4744	2.4744	3.1598
C3	1.5529	2.1413		2.1413	1.5529	2.3751	2.3751	2.4744	3.1598	1.0910	1.0910	3.1598	2.4744
C4	1.5529	2.1413	2.1413		1.5529	2.3751	2.3751	3.1598	2.4744	2.4744	3.1598	1.0910	1.0910
C5	1.8793	1.5529	1.5529	1.5529		2.9677	1.0883	2.2628	2.2628	2.2628	2.2628	2.2628	2.2628
H6	1.0883	2.3751	2.3751	2.3751	2.9677		4.0560	2.8897	2.8897	2.8897	2.8897	2.8897	2.8897
H7	2.9677	2.3751	2.3751	2.3751	1.0883	4.0560		2.8897	2.8897	2.8897	2.8897	2.8897	2.8897
H8	2.2628	1.0910	2.4744	3.1598	2.2628	2.8897	2.8897		1.8034	3.5654	2.3034	3.5654	4.1068
H9	2.2628	1.0910	3.1598	2.4744	2.2628	2.8897	2.8897	1.8034		4.1068	3.5654	2.3034	3.5654
H10	2.2628	3.1598	1.0910	2.4744	2.2628	2.8897	2.8897	3.5654	4.1068		1.8034	3.5654	2.3034
H11	2.2628	2.4744	1.0910	3.1598	2.2628	2.8897	2.8897	2.3034	3.5654	1.8034		4.1068	3.5654
H12	2.2628	2.4744	3.1598	1.0910	2.2628	2.8897	2.8897	3.5654	2.3034	3.5654	4.1068		1.8034
H13	2.2628	3.1598	2.4744	1.0910	2.2628	2.8897	2.8897	4.1068	3.5654	2.3034	3.5654	1.8034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.474	C1	C2	H8	116.626
C1	C2	H9	116.626	C1	C3	C5	74.474
C1	C3	H10	116.626	C1	C3	H11	116.626
C1	C4	C5	74.474	C1	C4	H12	116.626
C1	C4	H13	116.626	C2	C1	C3	87.177
C2	C1	C4	87.177	C2	C1	H6	127.237
C2	C5	C3	87.177	C2	C5	C4	87.177
C2	C5	H7	127.237	C3	C1	C4	87.177
C3	C1	H6	127.237	C3	C5	C4	87.177
C3	C5	H7	127.237	C4	C1	H6	127.237
C4	C5	H7	127.237	C5	C2	H8	116.626
C5	C2	H9	116.626	C5	C3	H10	116.626
C5	C3	H11	116.626	C5	C4	H12	116.626
C5	C4	H13	116.626	H8	C2	H9	111.482
H10	C3	H11	111.482	H12	C4	H13	111.482

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)