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	hartrees
Energy at 0K	-194.676781
Energy at 298.15K
HF Energy	-193.920494
Nuclear repulsion energy	179.501725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3182	2971	0.00
2	A₁'	3119	2913	0.00
3	A₁'	1601	1495	0.00
4	A₁'	1153	1077	0.00
5	A₁'	934	872	0.00
6	A₁"	1016	949	0.00
7	A₂'	3177	2967	0.00
8	A₂'	990	924	0.00
9	A₂"	3175	2965	127.21
10	A₂"	1293	1208	35.72
11	A₂"	868	811	5.94
12	E'	3184	2973	71.44
12	E'	3184	2973	71.44
13	E'	3113	2907	80.87
13	E'	3113	2907	80.87
14	E'	1553	1450	0.00
14	E'	1553	1450	0.00
15	E'	1294	1208	1.42
15	E'	1294	1208	1.42
16	E'	1144	1068	0.67
16	E'	1144	1068	0.67
17	E'	926	864	0.68
17	E'	926	864	0.68
18	E'	558	521	0.14
18	E'	558	521	0.14
19	E"	1247	1164	0.00
19	E"	1247	1164	0.00
20	E"	1178	1100	0.00
20	E"	1178	1100	0.00
21	E"	1047	978	0.00
21	E"	1047	978	0.00
22	E"	815	761	0.00
22	E"	815	761	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.940
C2	0.000	1.237	0.000
C3	1.072	-0.619	0.000
C4	-1.072	-0.619	0.000
C5	0.000	0.000	-0.940
H6	0.000	0.000	2.029
H7	0.000	0.000	-2.029
H8	0.902	1.852	0.000
H9	-0.902	1.852	0.000
H10	1.152	-1.707	0.000
H11	2.055	-0.144	0.000
H12	-2.055	-0.144	0.000
H13	-1.152	-1.707	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5541	1.5541	1.5541	1.8803	1.0888	2.9691	2.2642	2.2642	2.2642	2.2642	2.2642	2.2642
C2	1.5541		2.1434	2.1434	1.5541	2.3766	2.3766	1.0914	1.0914	3.1622	2.4761	2.4761	3.1622
C3	1.5541	2.1434		2.1434	1.5541	2.3766	2.3766	2.4761	3.1622	1.0914	1.0914	3.1622	2.4761
C4	1.5541	2.1434	2.1434		1.5541	2.3766	2.3766	3.1622	2.4761	2.4761	3.1622	1.0914	1.0914
C5	1.8803	1.5541	1.5541	1.5541		2.9691	1.0888	2.2642	2.2642	2.2642	2.2642	2.2642	2.2642
H6	1.0888	2.3766	2.3766	2.3766	2.9691		4.0579	2.8912	2.8912	2.8912	2.8912	2.8912	2.8912
H7	2.9691	2.3766	2.3766	2.3766	1.0888	4.0579		2.8912	2.8912	2.8912	2.8912	2.8912	2.8912
H8	2.2642	1.0914	2.4761	3.1622	2.2642	2.8912	2.8912		1.8046	3.5676	2.3048	3.5676	4.1093
H9	2.2642	1.0914	3.1622	2.4761	2.2642	2.8912	2.8912	1.8046		4.1093	3.5676	2.3048	3.5676
H10	2.2642	3.1622	1.0914	2.4761	2.2642	2.8912	2.8912	3.5676	4.1093		1.8046	3.5676	2.3048
H11	2.2642	2.4761	1.0914	3.1622	2.2642	2.8912	2.8912	2.3048	3.5676	1.8046		4.1093	3.5676
H12	2.2642	2.4761	3.1622	1.0914	2.2642	2.8912	2.8912	3.5676	2.3048	3.5676	4.1093		1.8046
H13	2.2642	3.1622	2.4761	1.0914	2.2642	2.8912	2.8912	4.1093	3.5676	2.3048	3.5676	1.8046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.450	C1	C2	H8	116.617
C1	C2	H9	116.617	C1	C3	C5	74.450
C1	C3	H10	116.617	C1	C3	H11	116.617
C1	C4	C5	74.450	C1	C4	H12	116.617
C1	C4	H13	116.617	C2	C1	C3	87.195
C2	C1	C4	87.195	C2	C1	H6	127.225
C2	C5	C3	87.195	C2	C5	C4	87.195
C2	C5	H7	127.225	C3	C1	C4	87.195
C3	C1	H6	127.225	C3	C5	C4	87.195
C3	C5	H7	127.225	C4	C1	H6	127.225
C4	C5	H7	127.225	C5	C2	H8	116.617
C5	C2	H9	116.617	C5	C3	H10	116.617
C5	C3	H11	116.617	C5	C4	H12	116.617
C5	C4	H13	116.617	H8	C2	H9	111.522
H10	C3	H11	111.522	H12	C4	H13	111.522

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

using model chemistry: CCSD/6-31+G**

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: CCSD/6-31+G**

States and conformations

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