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	hartrees
Energy at 0K	-193.254096
Energy at 298.15K
HF Energy	-192.825105
Nuclear repulsion energy	176.992125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3247	3034	0.00
2	A₁'	3152	2946	0.00
3	A₁'	1628	1521	0.00
4	A₁'	1149	1073	0.00
5	A₁'	970	906	0.00
6	A₁"	1057	987	0.00
7	A₂'	3213	3002	0.00
8	A₂'	986	921	0.00
9	A₂"	3233	3021	74.39
10	A₂"	1312	1226	37.62
11	A₂"	832	778	6.73
12	E'	3220	3009	45.32
12	E'	3220	3009	45.32
13	E'	3145	2939	50.61
13	E'	3145	2939	50.61
14	E'	1585	1481	0.63
14	E'	1585	1481	0.63
15	E'	1303	1218	1.99
15	E'	1303	1218	1.99
16	E'	1150	1075	0.14
16	E'	1150	1075	0.14
17	E'	903	844	1.13
17	E'	903	844	1.13
18	E'	566	529	0.18
18	E'	566	529	0.18
19	E"	1301	1216	0.00
19	E"	1301	1216	0.00
20	E"	1208	1129	0.00
20	E"	1208	1129	0.00
21	E"	1105	1033	0.00
21	E"	1105	1033	0.00
22	E"	779	728	0.00
22	E"	779	728	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.964
C2	0.000	1.258	0.000
C3	1.090	-0.629	0.000
C4	-1.090	-0.629	0.000
C5	0.000	0.000	-0.964
H6	0.000	0.000	2.047
H7	0.000	0.000	-2.047
H8	0.906	1.862	0.000
H9	-0.906	1.862	0.000
H10	1.160	-1.716	0.000
H11	2.066	-0.146	0.000
H12	-2.066	-0.146	0.000
H13	-1.160	-1.716	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5854	1.5854	1.5854	1.9290	1.0827	3.0117	2.2848	2.2848	2.2848	2.2848	2.2848	2.2848
C2	1.5854		2.1794	2.1794	1.5854	2.4030	2.4030	1.0893	1.0893	3.1926	2.4983	2.4983	3.1926
C3	1.5854	2.1794		2.1794	1.5854	2.4030	2.4030	2.4983	3.1926	1.0893	1.0893	3.1926	2.4983
C4	1.5854	2.1794	2.1794		1.5854	2.4030	2.4030	3.1926	2.4983	2.4983	3.1926	1.0893	1.0893
C5	1.9290	1.5854	1.5854	1.5854		3.0117	1.0827	2.2848	2.2848	2.2848	2.2848	2.2848	2.2848
H6	1.0827	2.4030	2.4030	2.4030	3.0117		4.0943	2.9122	2.9122	2.9122	2.9122	2.9122	2.9122
H7	3.0117	2.4030	2.4030	2.4030	1.0827	4.0943		2.9122	2.9122	2.9122	2.9122	2.9122	2.9122
H8	2.2848	1.0893	2.4983	3.1926	2.2848	2.9122	2.9122		1.8129	3.5875	2.3194	3.5875	4.1322
H9	2.2848	1.0893	3.1926	2.4983	2.2848	2.9122	2.9122	1.8129		4.1322	3.5875	2.3194	3.5875
H10	2.2848	3.1926	1.0893	2.4983	2.2848	2.9122	2.9122	3.5875	4.1322		1.8129	3.5875	2.3194
H11	2.2848	2.4983	1.0893	3.1926	2.2848	2.9122	2.9122	2.3194	3.5875	1.8129		4.1322	3.5875
H12	2.2848	2.4983	3.1926	1.0893	2.2848	2.9122	2.9122	3.5875	2.3194	3.5875	4.1322		1.8129
H13	2.2848	3.1926	2.4983	1.0893	2.2848	2.9122	2.9122	4.1322	3.5875	2.3194	3.5875	1.8129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.940	C1	C2	H8	116.114
C1	C2	H9	116.114	C1	C3	C5	74.940
C1	C3	H10	116.114	C1	C3	H11	116.114
C1	C4	C5	74.940	C1	C4	H12	116.114
C1	C4	H13	116.114	C2	C1	C3	86.840
C2	C1	C4	86.840	C2	C1	H6	127.470
C2	C5	C3	86.840	C2	C5	C4	86.840
C2	C5	H7	127.470	C3	C1	C4	86.840
C3	C1	H6	127.470	C3	C5	C4	86.840
C3	C5	H7	127.470	C4	C1	H6	127.470
C4	C5	H7	127.470	C5	C2	H8	116.114
C5	C2	H9	116.114	C5	C3	H10	116.114
C5	C3	H11	116.114	C5	C4	H12	116.114
C5	C4	H13	116.114	H8	C2	H9	112.636
H10	C3	H11	112.636	H12	C4	H13	112.636

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

using model chemistry: CISD/3-21G*

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/3-21G*

States and conformations

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