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	hartrees
Energy at 0K	-194.959133
Energy at 298.15K
HF Energy	-193.965986
Nuclear repulsion energy	180.162672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3174	3174	0.00
2	A₁'	3106	3106	0.00
3	A₁'	1579	1579	0.00
4	A₁'	1151	1151	0.00
5	A₁'	932	932	0.00
6	A₁"	1023	1023	0.00
7	A₂'	3168	3168	0.00
8	A₂'	974	974	0.00
9	A₂"	3168	3168	108.06
10	A₂"	1284	1284	36.96
11	A₂"	876	876	4.71
12	E'	3173	3173	58.74
12	E'	3173	3173	58.74
13	E'	3101	3101	71.60
13	E'	3101	3101	71.60
14	E'	1526	1526	0.68
14	E'	1526	1526	0.68
15	E'	1295	1295	1.95
15	E'	1295	1295	1.95
16	E'	1136	1136	0.44
16	E'	1136	1136	0.44
17	E'	933	933	0.51
17	E'	933	933	0.51
18	E'	551	551	0.19
18	E'	551	551	0.19
19	E"	1241	1241	0.00
19	E"	1241	1241	0.00
20	E"	1176	1176	0.00
20	E"	1176	1176	0.00
21	E"	1051	1051	0.00
21	E"	1051	1051	0.00
22	E"	820	820	0.00
22	E"	820	820	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.936
C2	0.000	1.233	0.000
C3	1.068	-0.617	0.000
C4	-1.068	-0.617	0.000
C5	0.000	0.000	-0.936
H6	0.000	0.000	2.021
H7	0.000	0.000	-2.021
H8	0.901	1.843	0.000
H9	-0.901	1.843	0.000
H10	1.145	-1.702	0.000
H11	2.046	-0.141	0.000
H12	-2.046	-0.141	0.000
H13	-1.145	-1.702	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5485	1.5485	1.5485	1.8727	1.0851	2.9577	2.2549	2.2549	2.2549	2.2549	2.2549	2.2549
C2	1.5485		2.1362	2.1362	1.5485	2.3679	2.3679	1.0878	1.0878	3.1506	2.4652	2.4652	3.1506
C3	1.5485	2.1362		2.1362	1.5485	2.3679	2.3679	2.4652	3.1506	1.0878	1.0878	3.1506	2.4652
C4	1.5485	2.1362	2.1362		1.5485	2.3679	2.3679	3.1506	2.4652	2.4652	3.1506	1.0878	1.0878
C5	1.8727	1.5485	1.5485	1.5485		2.9577	1.0851	2.2549	2.2549	2.2549	2.2549	2.2549	2.2549
H6	1.0851	2.3679	2.3679	2.3679	2.9577		4.0428	2.8799	2.8799	2.8799	2.8799	2.8799	2.8799
H7	2.9577	2.3679	2.3679	2.3679	1.0851	4.0428		2.8799	2.8799	2.8799	2.8799	2.8799	2.8799
H8	2.2549	1.0878	2.4652	3.1506	2.2549	2.8799	2.8799		1.8019	3.5530	2.2910	3.5530	4.0929
H9	2.2549	1.0878	3.1506	2.4652	2.2549	2.8799	2.8799	1.8019		4.0929	3.5530	2.2910	3.5530
H10	2.2549	3.1506	1.0878	2.4652	2.2549	2.8799	2.8799	3.5530	4.0929		1.8019	3.5530	2.2910
H11	2.2549	2.4652	1.0878	3.1506	2.2549	2.8799	2.8799	2.2910	3.5530	1.8019		4.0929	3.5530
H12	2.2549	2.4652	3.1506	1.0878	2.2549	2.8799	2.8799	3.5530	2.2910	3.5530	4.0929		1.8019
H13	2.2549	3.1506	2.4652	1.0878	2.2549	2.8799	2.8799	4.0929	3.5530	2.2910	3.5530	1.8019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.412	C1	C2	H8	116.507
C1	C2	H9	116.507	C1	C3	C5	74.412
C1	C3	H10	116.507	C1	C3	H11	116.507
C1	C4	C5	74.412	C1	C4	H12	116.507
C1	C4	H13	116.507	C2	C1	C3	87.222
C2	C1	C4	87.222	C2	C1	H6	127.206
C2	C5	C3	87.222	C2	C5	C4	87.222
C2	C5	H7	127.206	C3	C1	C4	87.222
C3	C1	H6	127.206	C3	C5	C4	87.222
C3	C5	H7	127.206	C4	C1	H6	127.206
C4	C5	H7	127.206	C5	C2	H8	116.507
C5	C2	H9	116.507	C5	C3	H10	116.507
C5	C3	H11	116.507	C5	C4	H12	116.507
C5	C4	H13	116.507	H8	C2	H9	111.838
H10	C3	H11	111.838	H12	C4	H13	111.838

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

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

States and conformations

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