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	hartrees
Energy at 0K	-194.700641
Energy at 298.15K
HF Energy	-193.923857
Nuclear repulsion energy	177.979257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3137	3022	0.00
2	A₁'	3066	2954	0.00
3	A₁'	1552	1495	0.00
4	A₁'	1133	1092	0.00
5	A₁'	921	887	0.00
6	A₁"	999	962	0.00
7	A₂'	3125	3011	0.00
8	A₂'	949	914	0.00
9	A₂"	3131	3016	119.07
10	A₂"	1260	1214	29.01
11	A₂"	853	821	4.12
12	E'	3132	3017	68.15
12	E'	3132	3017	68.15
13	E'	3060	2948	79.84
13	E'	3060	2948	79.84
14	E'	1502	1447	0.12
14	E'	1502	1447	0.12
15	E'	1267	1220	1.36
15	E'	1267	1220	1.36
16	E'	1113	1072	0.61
16	E'	1113	1072	0.61
17	E'	909	876	0.41
17	E'	909	876	0.41
18	E'	541	521	0.09
18	E'	541	521	0.09
19	E"	1211	1166	0.00
19	E"	1211	1166	0.00
20	E"	1155	1112	0.00
20	E"	1155	1112	0.00
21	E"	1028	991	0.00
21	E"	1028	991	0.00
22	E"	798	768	0.00
22	E"	798	768	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.949
C2	0.000	1.246	0.000
C3	1.079	-0.623	0.000
C4	-1.079	-0.623	0.000
C5	0.000	0.000	-0.949
H6	0.000	0.000	2.050
H7	0.000	0.000	-2.050
H8	0.913	1.865	0.000
H9	-0.913	1.865	0.000
H10	1.159	-1.723	0.000
H11	2.072	-0.142	0.000
H12	-2.072	-0.142	0.000
H13	-1.159	-1.723	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5669	1.5669	1.5669	1.8990	1.1002	2.9992	2.2836	2.2836	2.2836	2.2836	2.2836	2.2836
C2	1.5669		2.1589	2.1589	1.5669	2.3989	2.3989	1.1029	1.1029	3.1879	2.4943	2.4943	3.1879
C3	1.5669	2.1589		2.1589	1.5669	2.3989	2.3989	2.4943	3.1879	1.1029	1.1029	3.1879	2.4943
C4	1.5669	2.1589	2.1589		1.5669	2.3989	2.3989	3.1879	2.4943	2.4943	3.1879	1.1029	1.1029
C5	1.8990	1.5669	1.5669	1.5669		2.9992	1.1002	2.2836	2.2836	2.2836	2.2836	2.2836	2.2836
H6	1.1002	2.3989	2.3989	2.3989	2.9992		4.0994	2.9180	2.9180	2.9180	2.9180	2.9180	2.9180
H7	2.9992	2.3989	2.3989	2.3989	1.1002	4.0994		2.9180	2.9180	2.9180	2.9180	2.9180	2.9180
H8	2.2836	1.1029	2.4943	3.1879	2.2836	2.9180	2.9180		1.8255	3.5972	2.3183	3.5972	4.1439
H9	2.2836	1.1029	3.1879	2.4943	2.2836	2.9180	2.9180	1.8255		4.1439	3.5972	2.3183	3.5972
H10	2.2836	3.1879	1.1029	2.4943	2.2836	2.9180	2.9180	3.5972	4.1439		1.8255	3.5972	2.3183
H11	2.2836	2.4943	1.1029	3.1879	2.2836	2.9180	2.9180	2.3183	3.5972	1.8255		4.1439	3.5972
H12	2.2836	2.4943	3.1879	1.1029	2.2836	2.9180	2.9180	3.5972	2.3183	3.5972	4.1439		1.8255
H13	2.2836	3.1879	2.4943	1.1029	2.2836	2.9180	2.9180	4.1439	3.5972	2.3183	3.5972	1.8255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.597	C1	C2	H8	116.519
C1	C2	H9	116.519	C1	C3	C5	74.597
C1	C3	H10	116.519	C1	C3	H11	116.519
C1	C4	C5	74.597	C1	C4	H12	116.519
C1	C4	H13	116.519	C2	C1	C3	87.089
C2	C1	C4	87.089	C2	C1	H6	127.298
C2	C5	C3	87.089	C2	C5	C4	87.089
C2	C5	H7	127.298	C3	C1	C4	87.089
C3	C1	H6	127.298	C3	C5	C4	87.089
C3	C5	H7	127.298	C4	C1	H6	127.298
C4	C5	H7	127.298	C5	C2	H8	116.519
C5	C2	H9	116.519	C5	C3	H10	116.519
C5	C3	H11	116.519	C5	C4	H12	116.519
C5	C4	H13	116.519	H8	C2	H9	111.711
H10	C3	H11	111.711	H12	C4	H13	111.711

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

using model chemistry: CCSD/aug-cc-pVDZ

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: CCSD/aug-cc-pVDZ

States and conformations

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