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	hartrees
Energy at 0K	-195.059193
Energy at 298.15K
HF Energy	-194.814070
Nuclear repulsion energy	178.705439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3126	3007	0.00
2	A₁'	3069	2951	0.00
3	A₁'	1550	1491	0.00
4	A₁'	1127	1084	0.00
5	A₁'	911	876	0.00
6	A₁"	996	958	0.00
7	A₂'	3133	3013	0.00
8	A₂'	954	918	0.00
9	A₂"	3121	3001	132.14
10	A₂"	1248	1200	36.21
11	A₂"	847	815	3.87
12	E'	3138	3018	69.92
12	E'	3138	3018	69.93
13	E'	3064	2947	83.66
13	E'	3064	2947	83.67
14	E'	1499	1442	0.38
14	E'	1499	1442	0.38
15	E'	1256	1208	1.97
15	E'	1256	1208	1.97
16	E'	1110	1067	0.44
16	E'	1110	1067	0.44
17	E'	903	869	0.43
17	E'	903	869	0.43
18	E'	541	520	0.12
18	E'	541	520	0.12
19	E"	1205	1159	0.00
19	E"	1205	1159	0.00
20	E"	1141	1097	0.00
20	E"	1141	1097	0.00
21	E"	1021	982	0.00
21	E"	1021	982	0.00
22	E"	787	757	0.00
22	E"	787	757	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.944
C2	0.000	1.242	0.000
C3	1.076	-0.621	0.000
C4	-1.076	-0.621	0.000
C5	0.000	0.000	-0.944
H6	0.000	0.000	2.040
H7	0.000	0.000	-2.040
H8	0.908	1.860	0.000
H9	-0.908	1.860	0.000
H10	1.156	-1.717	0.000
H11	2.065	-0.143	0.000
H12	-2.065	-0.143	0.000
H13	-1.156	-1.717	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5602	1.5602	1.5602	1.8873	1.0968	2.9841	2.2747	2.2747	2.2747	2.2747	2.2747	2.2747
C2	1.5602		2.1520	2.1520	1.5602	2.3889	2.3889	1.0983	1.0983	3.1769	2.4865	2.4865	3.1769
C3	1.5602	2.1520		2.1520	1.5602	2.3889	2.3889	2.4865	3.1769	1.0983	1.0983	3.1769	2.4865
C4	1.5602	2.1520	2.1520		1.5602	2.3889	2.3889	3.1769	2.4865	2.4865	3.1769	1.0983	1.0983
C5	1.8873	1.5602	1.5602	1.5602		2.9841	1.0968	2.2747	2.2747	2.2747	2.2747	2.2747	2.2747
H6	1.0968	2.3889	2.3889	2.3889	2.9841		4.0809	2.9064	2.9064	2.9064	2.9064	2.9064	2.9064
H7	2.9841	2.3889	2.3889	2.3889	1.0968	4.0809		2.9064	2.9064	2.9064	2.9064	2.9064	2.9064
H8	2.2747	1.0983	2.4865	3.1769	2.2747	2.9064	2.9064		1.8169	3.5848	2.3125	3.5848	4.1295
H9	2.2747	1.0983	3.1769	2.4865	2.2747	2.9064	2.9064	1.8169		4.1295	3.5848	2.3125	3.5848
H10	2.2747	3.1769	1.0983	2.4865	2.2747	2.9064	2.9064	3.5848	4.1295		1.8169	3.5848	2.3125
H11	2.2747	2.4865	1.0983	3.1769	2.2747	2.9064	2.9064	2.3125	3.5848	1.8169		4.1295	3.5848
H12	2.2747	2.4865	3.1769	1.0983	2.2747	2.9064	2.9064	3.5848	2.3125	3.5848	4.1295		1.8169
H13	2.2747	3.1769	2.4865	1.0983	2.2747	2.9064	2.9064	4.1295	3.5848	2.3125	3.5848	1.8169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.434	C1	C2	H8	116.585
C1	C2	H9	116.585	C1	C3	C5	74.434
C1	C3	H10	116.585	C1	C3	H11	116.585
C1	C4	C5	74.434	C1	C4	H12	116.585
C1	C4	H13	116.585	C2	C1	C3	87.206
C2	C1	C4	87.206	C2	C1	H6	127.217
C2	C5	C3	87.206	C2	C5	C4	87.206
C2	C5	H7	127.217	C3	C1	C4	87.206
C3	C1	H6	127.217	C3	C5	C4	87.206
C3	C5	H7	127.217	C4	C1	H6	127.217
C4	C5	H7	127.217	C5	C2	H8	116.585
C5	C2	H9	116.585	C5	C3	H10	116.585
C5	C3	H11	116.585	C5	C4	H12	116.585
C5	C4	H13	116.585	H8	C2	H9	111.615
H10	C3	H11	111.615	H12	C4	H13	111.615

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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