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	hartrees
Energy at 0K	-195.072048
Energy at 298.15K	-195.067070
HF Energy	-193.905681
Nuclear repulsion energy	180.476234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	3293	3102	0.00	309.77	0.15	0.25
2	A₁'	3231	3044	0.00	289.18	0.33	0.49
3	A₁'	1706	1607	0.00	6.04	0.74	0.85
4	A₁'	1206	1136	0.00	32.63	0.00	0.00
5	A₁'	989	932	0.00	9.53	0.03	0.06
6	A₁"	1093	1030	0.00	0.00	0.48	0.65
7	A₂'	3274	3084	0.00	0.00	0.00	0.00
8	A₂'	1049	989	0.00	0.00	0.74	0.85
9	A₂"	3284	3095	150.40	0.00	0.74	0.85
10	A₂"	1410	1328	27.54	0.00	0.00	0.00
11	A₂"	926	873	5.94	0.00	0.00	0.00
12	E'	3283	3093	92.64	114.18	0.75	0.86
12	E'	3283	3093	92.64	114.18	0.75	0.86
13	E'	3223	3037	90.38	0.54	0.75	0.86
13	E'	3223	3037	90.38	0.54	0.75	0.86
14	E'	1655	1560	0.11	7.87	0.75	0.86
14	E'	1655	1560	0.11	7.87	0.75	0.86
15	E'	1402	1321	0.27	6.13	0.75	0.86
15	E'	1402	1321	0.27	6.13	0.75	0.86
16	E'	1221	1150	0.93	3.12	0.75	0.86
16	E'	1221	1150	0.93	3.12	0.75	0.86
17	E'	979	922	0.64	4.68	0.75	0.86
17	E'	979	922	0.64	4.68	0.75	0.86
18	E'	591	557	0.25	0.41	0.75	0.86
18	E'	591	557	0.25	0.41	0.75	0.86
19	E"	1342	1264	0.00	0.94	0.75	0.86
19	E"	1342	1264	0.00	0.94	0.75	0.86
20	E"	1285	1211	0.00	2.00	0.75	0.86
20	E"	1285	1211	0.00	2.00	0.75	0.86
21	E"	1131	1065	0.00	28.27	0.75	0.86
21	E"	1131	1065	0.00	28.27	0.75	0.86
22	E"	860	811	0.00	8.31	0.75	0.86
22	E"	860	811	0.00	8.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.936
C2	0.000	1.232	0.000
C3	1.067	-0.616	0.000
C4	-1.067	-0.616	0.000
C5	0.000	0.000	-0.936
H6	0.000	0.000	2.030
H7	0.000	0.000	-2.030
H8	0.905	1.849	0.000
H9	-0.905	1.849	0.000
H10	1.148	-1.708	0.000
H11	2.053	-0.141	0.000
H12	-2.053	-0.141	0.000
H13	-1.148	-1.708	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5472	1.5472	1.5472	1.8716	1.0938	2.9653	2.2610	2.2610	2.2610	2.2610	2.2610	2.2610
C2	1.5472		2.1341	2.1341	1.5472	2.3743	2.3743	1.0950	1.0950	3.1565	2.4700	2.4700	3.1565
C3	1.5472	2.1341		2.1341	1.5472	2.3743	2.3743	2.4700	3.1565	1.0950	1.0950	3.1565	2.4700
C4	1.5472	2.1341	2.1341		1.5472	2.3743	2.3743	3.1565	2.4700	2.4700	3.1565	1.0950	1.0950
C5	1.8716	1.5472	1.5472	1.5472		2.9653	1.0938	2.2610	2.2610	2.2610	2.2610	2.2610	2.2610
H6	1.0938	2.3743	2.3743	2.3743	2.9653		4.0591	2.8906	2.8906	2.8906	2.8906	2.8906	2.8906
H7	2.9653	2.3743	2.3743	2.3743	1.0938	4.0591		2.8906	2.8906	2.8906	2.8906	2.8906	2.8906
H8	2.2610	1.0950	2.4700	3.1565	2.2610	2.8906	2.8906		1.8099	3.5650	2.2970	3.5650	4.1069
H9	2.2610	1.0950	3.1565	2.4700	2.2610	2.8906	2.8906	1.8099		4.1069	3.5650	2.2970	3.5650
H10	2.2610	3.1565	1.0950	2.4700	2.2610	2.8906	2.8906	3.5650	4.1069		1.8099	3.5650	2.2970
H11	2.2610	2.4700	1.0950	3.1565	2.2610	2.8906	2.8906	2.2970	3.5650	1.8099		4.1069	3.5650
H12	2.2610	2.4700	3.1565	1.0950	2.2610	2.8906	2.8906	3.5650	2.2970	3.5650	4.1069		1.8099
H13	2.2610	3.1565	2.4700	1.0950	2.2610	2.8906	2.8906	4.1069	3.5650	2.2970	3.5650	1.8099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.450	C1	C2	H8	116.813
C1	C2	H9	116.813	C1	C3	C5	74.450
C1	C3	H10	116.813	C1	C3	H11	116.813
C1	C4	C5	74.450	C1	C4	H12	116.813
C1	C4	H13	116.813	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	116.813
C5	C2	H9	116.813	C5	C3	H10	116.813
C5	C3	H11	116.813	C5	C4	H12	116.813
C5	C4	H13	116.813	H8	C2	H9	110.987
H10	C3	H11	110.987	H12	C4	H13	110.987

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

using model chemistry: G3

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: G3

States and conformations

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