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	hartrees
Energy at 0K	-194.759419
Energy at 298.15K
HF Energy	-193.936856
Nuclear repulsion energy	179.276258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3159	3159	0.00
2	A₁'	3097	3097	0.00
3	A₁'	1590	1590	0.00
4	A₁'	1156	1156	0.00
5	A₁'	938	938	0.00
6	A₁"	1017	1017	0.00
7	A₂'	3156	3156	0.00
8	A₂'	982	982	0.00
9	A₂"	3152	3152	119.59
10	A₂"	1285	1285	46.46
11	A₂"	873	873	8.03
12	E'	3161	3161	66.41
12	E'	3161	3161	66.41
13	E'	3091	3091	72.02
13	E'	3091	3091	72.02
14	E'	1539	1539	0.89
14	E'	1539	1539	0.89
15	E'	1284	1284	2.90
15	E'	1284	1284	2.90
16	E'	1138	1138	0.08
16	E'	1138	1138	0.08
17	E'	927	927	0.94
17	E'	927	927	0.94
18	E'	562	562	0.33
18	E'	562	562	0.33
19	E"	1235	1235	0.00
19	E"	1235	1235	0.00
20	E"	1173	1173	0.00
20	E"	1173	1173	0.00
21	E"	1045	1045	0.00
21	E"	1045	1045	0.00
22	E"	819	819	0.00
22	E"	819	819	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.942
C2	0.000	1.238	0.000
C3	1.072	-0.619	0.000
C4	-1.072	-0.619	0.000
C5	0.000	0.000	-0.942
H6	0.000	0.000	2.033
H7	0.000	0.000	-2.033
H8	0.904	1.854	0.000
H9	-0.904	1.854	0.000
H10	1.153	-1.710	0.000
H11	2.057	-0.144	0.000
H12	-2.057	-0.144	0.000
H13	-1.153	-1.710	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5558	1.5558	1.5558	1.8836	1.0916	2.9751	2.2672	2.2672	2.2672	2.2672	2.2672	2.2672
C2	1.5558		2.1448	2.1448	1.5558	2.3808	2.3808	1.0936	1.0936	3.1656	2.4784	2.4784	3.1656
C3	1.5558	2.1448		2.1448	1.5558	2.3808	2.3808	2.4784	3.1656	1.0936	1.0936	3.1656	2.4784
C4	1.5558	2.1448	2.1448		1.5558	2.3808	2.3808	3.1656	2.4784	2.4784	3.1656	1.0936	1.0936
C5	1.8836	1.5558	1.5558	1.5558		2.9751	1.0916	2.2672	2.2672	2.2672	2.2672	2.2672	2.2672
H6	1.0916	2.3808	2.3808	2.3808	2.9751		4.0667	2.8962	2.8962	2.8962	2.8962	2.8962	2.8962
H7	2.9751	2.3808	2.3808	2.3808	1.0916	4.0667		2.8962	2.8962	2.8962	2.8962	2.8962	2.8962
H8	2.2672	1.0936	2.4784	3.1656	2.2672	2.8962	2.8962		1.8083	3.5720	2.3063	3.5720	4.1146
H9	2.2672	1.0936	3.1656	2.4784	2.2672	2.8962	2.8962	1.8083		4.1146	3.5720	2.3063	3.5720
H10	2.2672	3.1656	1.0936	2.4784	2.2672	2.8962	2.8962	3.5720	4.1146		1.8083	3.5720	2.3063
H11	2.2672	2.4784	1.0936	3.1656	2.2672	2.8962	2.8962	2.3063	3.5720	1.8083		4.1146	3.5720
H12	2.2672	2.4784	3.1656	1.0936	2.2672	2.8962	2.8962	3.5720	2.3063	3.5720	4.1146		1.8083
H13	2.2672	3.1656	2.4784	1.0936	2.2672	2.8962	2.8962	4.1146	3.5720	2.3063	3.5720	1.8083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.509	C1	C2	H8	116.601
C1	C2	H9	116.601	C1	C3	C5	74.509
C1	C3	H10	116.601	C1	C3	H11	116.601
C1	C4	C5	74.509	C1	C4	H12	116.601
C1	C4	H13	116.601	C2	C1	C3	87.152
C2	C1	C4	87.152	C2	C1	H6	127.254
C2	C5	C3	87.152	C2	C5	C4	87.152
C2	C5	H7	127.254	C3	C1	C4	87.152
C3	C1	H6	127.254	C3	C5	C4	87.152
C3	C5	H7	127.254	C4	C1	H6	127.254
C4	C5	H7	127.254	C5	C2	H8	116.601
C5	C2	H9	116.601	C5	C3	H10	116.601
C5	C3	H11	116.601	C5	C4	H12	116.601
C5	C4	H13	116.601	H8	C2	H9	111.534
H10	C3	H11	111.534	H12	C4	H13	111.534

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

using model chemistry: MP3=FULL/6-311G*

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/6-311G*

States and conformations

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