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	hartrees
Energy at 0K	-194.649554
Energy at 298.15K
HF Energy	-193.918646
Nuclear repulsion energy	180.317590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3202	2992	0.00
2	A₁'	3139	2933	0.00
3	A₁'	1609	1504	0.00
4	A₁'	1166	1090	0.00
5	A₁'	930	869	0.00
6	A₁"	1029	962	0.00
7	A₂'	3212	3002	0.00
8	A₂'	997	932	0.00
9	A₂"	3197	2988	107.53
10	A₂"	1299	1214	30.76
11	A₂"	884	826	3.60
12	E'	3218	3007	56.29
12	E'	3218	3007	56.29
13	E'	3135	2930	64.14
13	E'	3135	2930	64.14
14	E'	1557	1455	0.00
14	E'	1557	1455	0.00
15	E'	1304	1219	1.60
15	E'	1304	1219	1.60
16	E'	1149	1074	0.61
16	E'	1149	1074	0.61
17	E'	944	882	0.20
17	E'	944	882	0.20
18	E'	560	523	0.16
18	E'	560	523	0.16
19	E"	1254	1171	0.00
19	E"	1254	1171	0.00
20	E"	1182	1104	0.00
20	E"	1182	1104	0.00
21	E"	1060	991	0.00
21	E"	1060	991	0.00
22	E"	832	777	0.00
22	E"	832	777	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	-0.616	0.000
C4	-1.066	-0.616	0.000
C5	0.000	0.000	-0.935
H6	0.000	0.000	2.023
H7	0.000	0.000	-2.023
H8	0.902	1.843	0.000
H9	-0.902	1.843	0.000
H10	1.145	-1.702	0.000
H11	2.047	-0.140	0.000
H12	-2.047	-0.140	0.000
H13	-1.145	-1.702	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5459	1.5459	1.5459	1.8703	1.0874	2.9576	2.2545	2.2545	2.2545	2.2545	2.2545	2.2545
C2	1.5459		2.1322	2.1322	1.5459	2.3677	2.3677	1.0896	1.0896	3.1488	2.4637	2.4637	3.1488
C3	1.5459	2.1322		2.1322	1.5459	2.3677	2.3677	2.4637	3.1488	1.0895	1.0896	3.1488	2.4637
C4	1.5459	2.1322	2.1322		1.5459	2.3677	2.3677	3.1488	2.4637	2.4637	3.1488	1.0896	1.0895
C5	1.8703	1.5459	1.5459	1.5459		2.9576	1.0874	2.2545	2.2545	2.2545	2.2545	2.2545	2.2545
H6	1.0874	2.3677	2.3677	2.3677	2.9576		4.0450	2.8808	2.8808	2.8808	2.8808	2.8808	2.8808
H7	2.9576	2.3677	2.3677	2.3677	1.0874	4.0450		2.8808	2.8808	2.8808	2.8808	2.8808	2.8808
H8	2.2545	1.0896	2.4637	3.1488	2.2545	2.8808	2.8808		1.8034	3.5532	2.2899	3.5532	4.0932
H9	2.2545	1.0896	3.1488	2.4637	2.2545	2.8808	2.8808	1.8034		4.0932	3.5532	2.2899	3.5532
H10	2.2545	3.1488	1.0895	2.4637	2.2545	2.8808	2.8808	3.5532	4.0932		1.8034	3.5532	2.2899
H11	2.2545	2.4637	1.0896	3.1488	2.2545	2.8808	2.8808	2.2899	3.5532	1.8034		4.0933	3.5532
H12	2.2545	2.4637	3.1488	1.0896	2.2545	2.8808	2.8808	3.5532	2.2899	3.5532	4.0933		1.8034
H13	2.2545	3.1488	2.4637	1.0895	2.2545	2.8808	2.8808	4.0932	3.5532	2.2899	3.5532	1.8034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.444	C1	C2	H8	116.552
C1	C2	H9	116.552	C1	C3	C5	74.444
C1	C3	H10	116.552	C1	C3	H11	116.552
C1	C4	C5	74.444	C1	C4	H12	116.552
C1	C4	H13	116.552	C2	C1	C3	87.199
C2	C1	C4	87.199	C2	C1	H6	127.222
C2	C5	C3	87.199	C2	C5	C4	87.199
C2	C5	H7	127.222	C3	C1	C4	87.199
C3	C1	H6	127.222	C3	C5	C4	87.199
C3	C5	H7	127.222	C4	C1	H6	127.222
C4	C5	H7	127.222	C5	C2	H8	116.552
C5	C2	H9	116.552	C5	C3	H10	116.552
C5	C3	H11	116.552	C5	C4	H12	116.552
C5	C4	H13	116.552	H8	C2	H9	111.700
H10	C3	H11	111.700	H12	C4	H13	111.700

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

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