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	hartrees
Energy at 0K	-194.771226
Energy at 298.15K
HF Energy	-193.928945
Nuclear repulsion energy	179.606251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3179	3011	0.00
2	A₁'	3116	2951	0.00
3	A₁'	1584	1501	0.00
4	A₁'	1153	1092	0.00
5	A₁'	932	883	0.00
6	A₁"	1023	969	0.00
7	A₂'	3178	3011	0.00
8	A₂'	974	923	0.00
9	A₂"	3173	3006	90.19
10	A₂"	1295	1226	27.59
11	A₂"	880	834	4.49
12	E'	3184	3016	47.47
12	E'	3184	3016	47.47
13	E'	3111	2947	56.75
13	E'	3111	2947	56.75
14	E'	1532	1451	0.11
14	E'	1532	1451	0.11
15	E'	1302	1233	1.08
15	E'	1302	1233	1.08
16	E'	1139	1079	0.36
16	E'	1139	1079	0.36
17	E'	937	888	0.36
17	E'	937	888	0.36
18	E'	551	522	0.28
18	E'	551	522	0.28
19	E"	1242	1177	0.00
19	E"	1242	1177	0.00
20	E"	1184	1122	0.00
20	E"	1184	1122	0.00
21	E"	1054	998	0.00
21	E"	1054	998	0.00
22	E"	823	780	0.00
22	E"	823	780	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.940
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	-0.940
H6	0.000	0.000	2.028
H7	0.000	0.000	-2.028
H8	0.903	1.850	0.000
H9	-0.903	1.850	0.000
H10	1.151	-1.707	0.000
H11	2.053	-0.143	0.000
H12	-2.053	-0.143	0.000
H13	-1.151	-1.707	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5532	1.5532	1.5532	1.8794	1.0879	2.9673	2.2627	2.2627	2.2627	2.2627	2.2627	2.2627
C2	1.5532		2.1419	2.1419	1.5532	2.3750	2.3750	1.0914	1.0914	3.1603	2.4738	2.4738	3.1603
C3	1.5532	2.1419		2.1419	1.5532	2.3750	2.3750	2.4738	3.1603	1.0914	1.0914	3.1603	2.4738
C4	1.5532	2.1419	2.1419		1.5532	2.3750	2.3750	3.1603	2.4738	2.4738	3.1603	1.0914	1.0914
C5	1.8794	1.5532	1.5532	1.5532		2.9673	1.0879	2.2627	2.2627	2.2627	2.2627	2.2627	2.2627
H6	1.0879	2.3750	2.3750	2.3750	2.9673		4.0552	2.8893	2.8893	2.8893	2.8893	2.8893	2.8893
H7	2.9673	2.3750	2.3750	2.3750	1.0879	4.0552		2.8893	2.8893	2.8893	2.8893	2.8893	2.8893
H8	2.2627	1.0914	2.4738	3.1603	2.2627	2.8893	2.8893		1.8058	3.5652	2.3011	3.5652	4.1068
H9	2.2627	1.0914	3.1603	2.4738	2.2627	2.8893	2.8893	1.8058		4.1068	3.5652	2.3011	3.5652
H10	2.2627	3.1603	1.0914	2.4738	2.2627	2.8893	2.8893	3.5652	4.1068		1.8058	3.5652	2.3011
H11	2.2627	2.4738	1.0914	3.1603	2.2627	2.8893	2.8893	2.3011	3.5652	1.8058		4.1068	3.5652
H12	2.2627	2.4738	3.1603	1.0914	2.2627	2.8893	2.8893	3.5652	2.3011	3.5652	4.1068		1.8058
H13	2.2627	3.1603	2.4738	1.0914	2.2627	2.8893	2.8893	4.1068	3.5652	2.3011	3.5652	1.8058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.460	C1	C2	H8	116.571
C1	C2	H9	116.571	C1	C3	C5	74.460
C1	C3	H10	116.571	C1	C3	H11	116.571
C1	C4	C5	74.460	C1	C4	H12	116.571
C1	C4	H13	116.571	C2	C1	C3	87.188
C2	C1	C4	87.188	C2	C1	H6	127.230
C2	C5	C3	87.188	C2	C5	C4	87.188
C2	C5	H7	127.230	C3	C1	C4	87.188
C3	C1	H6	127.230	C3	C5	C4	87.188
C3	C5	H7	127.230	C4	C1	H6	127.230
C4	C5	H7	127.230	C5	C2	H8	116.571
C5	C2	H9	116.571	C5	C3	H10	116.571
C5	C3	H11	116.571	C5	C4	H12	116.571
C5	C4	H13	116.571	H8	C2	H9	111.640
H10	C3	H11	111.640	H12	C4	H13	111.640

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

using model chemistry: CCD/6-31G(2df,p)

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: CCD/6-31G(2df,p)

States and conformations

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