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	hartrees
Energy at 0K	-194.843744
Energy at 298.15K
HF Energy	-193.965730
Nuclear repulsion energy	179.730324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3163	3163	0.00
2	A₁'	3097	3097	0.00
3	A₁'	1576	1576	0.00
4	A₁'	1146	1146	0.00
5	A₁'	928	928	0.00
6	A₁"	1019	1019	0.00
7	A₂'	3159	3159	0.00
8	A₂'	972	972	0.00
9	A₂"	3157	3157	108.88
10	A₂"	1279	1279	35.86
11	A₂"	871	871	4.48
12	E'	3164	3164	59.23
12	E'	3164	3164	59.23
13	E'	3091	3091	72.36
13	E'	3091	3091	72.36
14	E'	1524	1524	0.55
14	E'	1524	1524	0.55
15	E'	1290	1290	1.77
15	E'	1290	1290	1.77
16	E'	1133	1133	0.44
16	E'	1133	1133	0.44
17	E'	927	927	0.49
17	E'	927	927	0.49
18	E'	547	547	0.17
18	E'	547	547	0.17
19	E"	1236	1236	0.00
19	E"	1236	1236	0.00
20	E"	1172	1172	0.00
20	E"	1172	1172	0.00
21	E"	1049	1049	0.00
21	E"	1049	1049	0.00
22	E"	814	814	0.00
22	E"	814	814	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.939
C2	0.000	1.237	0.000
C3	1.071	-0.618	0.000
C4	-1.071	-0.618	0.000
C5	0.000	0.000	-0.939
H6	0.000	0.000	2.026
H7	0.000	0.000	-2.026
H8	0.902	1.846	0.000
H9	-0.902	1.846	0.000
H10	1.148	-1.705	0.000
H11	2.050	-0.142	0.000
H12	-2.050	-0.142	0.000
H13	-1.148	-1.705	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5527	1.5527	1.5527	1.8783	1.0866	2.9649	2.2596	2.2596	2.2596	2.2596	2.2596	2.2596
C2	1.5527		2.1417	2.1417	1.5527	2.3733	2.3733	1.0892	1.0892	3.1574	2.4705	2.4705	3.1574
C3	1.5527	2.1417		2.1417	1.5527	2.3733	2.3733	2.4705	3.1574	1.0892	1.0892	3.1574	2.4705
C4	1.5527	2.1417	2.1417		1.5527	2.3733	2.3733	3.1574	2.4705	2.4705	3.1574	1.0892	1.0892
C5	1.8783	1.5527	1.5527	1.5527		2.9649	1.0866	2.2596	2.2596	2.2596	2.2596	2.2596	2.2596
H6	1.0866	2.3733	2.3733	2.3733	2.9649		4.0516	2.8858	2.8858	2.8858	2.8858	2.8858	2.8858
H7	2.9649	2.3733	2.3733	2.3733	1.0866	4.0516		2.8858	2.8858	2.8858	2.8858	2.8858	2.8858
H8	2.2596	1.0892	2.4705	3.1574	2.2596	2.8858	2.8858		1.8049	3.5597	2.2958	3.5597	4.1007
H9	2.2596	1.0892	3.1574	2.4705	2.2596	2.8858	2.8858	1.8049		4.1007	3.5597	2.2958	3.5597
H10	2.2596	3.1574	1.0892	2.4705	2.2596	2.8858	2.8858	3.5597	4.1007		1.8049	3.5597	2.2958
H11	2.2596	2.4705	1.0892	3.1574	2.2596	2.8858	2.8858	2.2958	3.5597	1.8049		4.1007	3.5597
H12	2.2596	2.4705	3.1574	1.0892	2.2596	2.8858	2.8858	3.5597	2.2958	3.5597	4.1007		1.8049
H13	2.2596	3.1574	2.4705	1.0892	2.2596	2.8858	2.8858	4.1007	3.5597	2.2958	3.5597	1.8049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.432	C1	C2	H8	116.484
C1	C2	H9	116.484	C1	C3	C5	74.432
C1	C3	H10	116.484	C1	C3	H11	116.484
C1	C4	C5	74.432	C1	C4	H12	116.484
C1	C4	H13	116.484	C2	C1	C3	87.208
C2	C1	C4	87.208	C2	C1	H6	127.216
C2	C5	C3	87.208	C2	C5	C4	87.208
C2	C5	H7	127.216	C3	C1	C4	87.208
C3	C1	H6	127.216	C3	C5	C4	87.208
C3	C5	H7	127.216	C4	C1	H6	127.216
C4	C5	H7	127.216	C5	C2	H8	116.484
C5	C2	H9	116.484	C5	C3	H10	116.484
C5	C3	H11	116.484	C5	C4	H12	116.484
C5	C4	H13	116.484	H8	C2	H9	111.890
H10	C3	H11	111.890	H12	C4	H13	111.890

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

using model chemistry: MP3/6-311+G(3df,2p)

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: MP3/6-311+G(3df,2p)

States and conformations

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