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	hartrees
Energy at 0K	-194.847616
Energy at 298.15K
HF Energy	-193.965593
Nuclear repulsion energy	179.673633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3133	2988	0.00
2	A₁'	3069	2927	0.00
3	A₁'	1572	1499	0.00
4	A₁'	1144	1091	0.00
5	A₁'	925	882	0.00
6	A₁"	1015	968	0.00
7	A₂'	3127	2983	0.00
8	A₂'	969	924	0.00
9	A₂"	3127	2982	113.37
10	A₂"	1276	1217	33.79
11	A₂"	867	827	4.34
12	E'	3133	2988	62.81
12	E'	3133	2988	62.81
13	E'	3063	2922	74.47
13	E'	3063	2922	74.47
14	E'	1520	1450	0.40
14	E'	1520	1450	0.40
15	E'	1286	1227	1.65
15	E'	1286	1227	1.65
16	E'	1130	1078	0.46
16	E'	1130	1078	0.46
17	E'	923	881	0.43
17	E'	923	881	0.43
18	E'	547	522	0.15
18	E'	547	522	0.15
19	E"	1233	1176	0.00
19	E"	1233	1176	0.00
20	E"	1169	1115	0.00
20	E"	1169	1115	0.00
21	E"	1045	997	0.00
21	E"	1045	997	0.00
22	E"	810	773	0.00
22	E"	810	773	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.939
C2	0.000	1.236	0.000
C3	1.071	-0.618	0.000
C4	-1.071	-0.618	0.000
C5	0.000	0.000	-0.939
H6	0.000	0.000	2.028
H7	0.000	0.000	-2.028
H8	0.903	1.849	0.000
H9	-0.903	1.849	0.000
H10	1.149	-1.707	0.000
H11	2.053	-0.142	0.000
H12	-2.053	-0.142	0.000
H13	-1.149	-1.707	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5524	1.5524	1.5524	1.8779	1.0889	2.9668	2.2616	2.2616	2.2616	2.2616	2.2616	2.2616
C2	1.5524		2.1411	2.1411	1.5524	2.3750	2.3750	1.0914	1.0914	3.1593	2.4724	2.4724	3.1593
C3	1.5524	2.1411		2.1411	1.5524	2.3750	2.3750	2.4724	3.1593	1.0914	1.0914	3.1593	2.4724
C4	1.5524	2.1411	2.1411		1.5524	2.3750	2.3750	3.1593	2.4724	2.4724	3.1593	1.0914	1.0914
C5	1.8779	1.5524	1.5524	1.5524		2.9668	1.0889	2.2616	2.2616	2.2616	2.2616	2.2616	2.2616
H6	1.0889	2.3750	2.3750	2.3750	2.9668		4.0558	2.8889	2.8889	2.8889	2.8889	2.8889	2.8889
H7	2.9668	2.3750	2.3750	2.3750	1.0889	4.0558		2.8889	2.8889	2.8889	2.8889	2.8889	2.8889
H8	2.2616	1.0914	2.4724	3.1593	2.2616	2.8889	2.8889		1.8067	3.5637	2.2986	3.5637	4.1052
H9	2.2616	1.0914	3.1593	2.4724	2.2616	2.8889	2.8889	1.8067		4.1052	3.5637	2.2986	3.5637
H10	2.2616	3.1593	1.0914	2.4724	2.2616	2.8889	2.8889	3.5637	4.1052		1.8067	3.5637	2.2986
H11	2.2616	2.4724	1.0914	3.1593	2.2616	2.8889	2.8889	2.2986	3.5637	1.8067		4.1052	3.5637
H12	2.2616	2.4724	3.1593	1.0914	2.2616	2.8889	2.8889	3.5637	2.2986	3.5637	4.1052		1.8067
H13	2.2616	3.1593	2.4724	1.0914	2.2616	2.8889	2.8889	4.1052	3.5637	2.2986	3.5637	1.8067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.438	C1	C2	H8	116.542
C1	C2	H9	116.542	C1	C3	C5	74.438
C1	C3	H10	116.542	C1	C3	H11	116.542
C1	C4	C5	74.438	C1	C4	H12	116.542
C1	C4	H13	116.542	C2	C1	C3	87.204
C2	C1	C4	87.204	C2	C1	H6	127.219
C2	C5	C3	87.204	C2	C5	C4	87.204
C2	C5	H7	127.219	C3	C1	C4	87.204
C3	C1	H6	127.219	C3	C5	C4	87.204
C3	C5	H7	127.219	C4	C1	H6	127.219
C4	C5	H7	127.219	C5	C2	H8	116.542
C5	C2	H9	116.542	C5	C3	H10	116.542
C5	C3	H11	116.542	C5	C4	H12	116.542
C5	C4	H13	116.542	H8	C2	H9	111.729
H10	C3	H11	111.729	H12	C4	H13	111.729

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

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

States and conformations

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