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	hartrees
Energy at 0K	-195.077017
Energy at 298.15K	-195.072004
HF Energy	-195.260534
Nuclear repulsion energy	179.077378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3112	2988	0.00
2	A₁'	3060	2939	0.00
3	A₁'	1581	1518	0.00
4	A₁'	1132	1087	0.00
5	A₁'	912	876	0.00
6	A₁"	1006	966	0.00
7	A₂'	3112	2989	0.00
8	A₂'	981	942	0.00
9	A₂"	3106	2983	143.03
10	A₂"	1270	1220	27.20
11	A₂"	856	822	3.25
12	E'	3118	2994	75.05
12	E'	3118	2994	75.05
13	E'	3055	2934	77.97
13	E'	3055	2934	77.97
14	E'	1530	1469	0.01
14	E'	1530	1469	0.01
15	E'	1276	1225	0.83
15	E'	1276	1225	0.84
16	E'	1129	1084	0.44
16	E'	1129	1084	0.44
17	E'	909	873	0.27
17	E'	909	873	0.27
18	E'	548	526	0.26
18	E'	548	526	0.26
19	E"	1221	1172	0.00
19	E"	1221	1172	0.00
20	E"	1159	1113	0.00
20	E"	1159	1113	0.00
21	E"	1033	992	0.00
21	E"	1033	992	0.00
22	E"	788	756	0.00
22	E"	788	756	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.940
C2	0.000	1.240	0.000
C3	1.074	-0.620	0.000
C4	-1.074	-0.620	0.000
C5	0.000	0.000	-0.940
H6	0.000	0.000	2.035
H7	0.000	0.000	-2.035
H8	0.905	1.859	0.000
H9	-0.905	1.859	0.000
H10	1.157	-1.713	0.000
H11	2.062	-0.146	0.000
H12	-2.062	-0.146	0.000
H13	-1.157	-1.713	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5565	1.5565	1.5565	1.8808	1.0941	2.9749	2.2710	2.2710	2.2710	2.2710	2.2710	2.2710
C2	1.5565		2.1482	2.1482	1.5565	2.3828	2.3828	1.0959	1.0959	3.1718	2.4846	2.4846	3.1718
C3	1.5565	2.1482		2.1482	1.5565	2.3828	2.3828	2.4846	3.1718	1.0959	1.0959	3.1718	2.4846
C4	1.5565	2.1482	2.1482		1.5565	2.3828	2.3828	3.1718	2.4846	2.4846	3.1718	1.0959	1.0959
C5	1.8808	1.5565	1.5565	1.5565		2.9749	1.0941	2.2710	2.2710	2.2710	2.2710	2.2710	2.2710
H6	1.0941	2.3828	2.3828	2.3828	2.9749		4.0691	2.9004	2.9004	2.9004	2.9004	2.9004	2.9004
H7	2.9749	2.3828	2.3828	2.3828	1.0941	4.0691		2.9004	2.9004	2.9004	2.9004	2.9004	2.9004
H8	2.2710	1.0959	2.4846	3.1718	2.2710	2.9004	2.9004		1.8095	3.5804	2.3145	3.5804	4.1240
H9	2.2710	1.0959	3.1718	2.4846	2.2710	2.9004	2.9004	1.8095		4.1240	3.5804	2.3145	3.5804
H10	2.2710	3.1718	1.0959	2.4846	2.2710	2.9004	2.9004	3.5804	4.1240		1.8095	3.5804	2.3145
H11	2.2710	2.4846	1.0959	3.1718	2.2710	2.9004	2.9004	2.3145	3.5804	1.8095		4.1240	3.5804
H12	2.2710	2.4846	3.1718	1.0959	2.2710	2.9004	2.9004	3.5804	2.3145	3.5804	4.1240		1.8095
H13	2.2710	3.1718	2.4846	1.0959	2.2710	2.9004	2.9004	4.1240	3.5804	2.3145	3.5804	1.8095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.357	C1	C2	H8	116.699
C1	C2	H9	116.699	C1	C3	C5	74.357
C1	C3	H10	116.699	C1	C3	H11	116.699
C1	C4	C5	74.357	C1	C4	H12	116.699
C1	C4	H13	116.699	C2	C1	C3	87.262
C2	C1	C4	87.262	C2	C1	H6	127.179
C2	C5	C3	87.262	C2	C5	C4	87.262
C2	C5	H7	127.179	C3	C1	C4	87.262
C3	C1	H6	127.179	C3	C5	C4	87.262
C3	C5	H7	127.179	C4	C1	H6	127.179
C4	C5	H7	127.179	C5	C2	H8	116.699
C5	C2	H9	116.699	C5	C3	H10	116.699
C5	C3	H11	116.699	C5	C4	H12	116.699
C5	C4	H13	116.699	H8	C2	H9	111.347
H10	C3	H11	111.347	H12	C4	H13	111.347

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

using model chemistry: G3B3

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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Number	Element	Mulliken
1	C	-0.073
2	C	-0.279
3	C	-0.279
4	C	-0.279
5	C	-0.073
6	H	0.110
7	H	0.110
8	H	0.127
9	H	0.127
10	H	0.127
11	H	0.127
12	H	0.127
13	H	0.127

<r²>	91.981
(<r²>)^1/2	9.591

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

using model chemistry: G3B3

States and conformations

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