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	hartrees
Energy at 0K	-195.123182
Energy at 298.15K
HF Energy	-194.856065
Nuclear repulsion energy	179.625267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3129	3129	0.00
2	A₁'	3072	3072	0.00
3	A₁'	1570	1570	0.00
4	A₁'	1131	1131	0.00
5	A₁'	918	918	0.00
6	A₁"	1007	1007	0.00
7	A₂'	3132	3132	0.00
8	A₂'	977	977	0.00
9	A₂"	3124	3124	127.34
10	A₂"	1261	1261	42.31
11	A₂"	849	849	5.63
12	E'	3137	3137	68.90
12	E'	3137	3137	68.90
13	E'	3067	3067	80.93
13	E'	3067	3067	80.92
14	E'	1519	1519	0.27
14	E'	1519	1519	0.27
15	E'	1259	1259	2.29
15	E'	1259	1259	2.29
16	E'	1125	1125	0.22
16	E'	1125	1125	0.22
17	E'	903	903	0.69
17	E'	903	903	0.70
18	E'	550	550	0.26
18	E'	550	550	0.26
19	E"	1223	1223	0.00
19	E"	1223	1223	0.00
20	E"	1148	1148	0.00
20	E"	1148	1148	0.00
21	E"	1028	1028	0.00
21	E"	1028	1028	0.00
22	E"	786	786	0.00
22	E"	786	786	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.939
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	-0.939
H6	0.000	0.000	2.027
H7	0.000	0.000	-2.027
H8	0.903	1.849	0.000
H9	-0.903	1.849	0.000
H10	1.150	-1.706	0.000
H11	2.053	-0.143	0.000
H12	-2.053	-0.143	0.000
H13	-1.150	-1.706	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5533	1.5533	1.5533	1.8773	1.0882	2.9656	2.2615	2.2615	2.2615	2.2615	2.2615	2.2615
C2	1.5533		2.1435	2.1435	1.5533	2.3748	2.3748	1.0902	1.0902	3.1603	2.4735	2.4735	3.1603
C3	1.5533	2.1435		2.1435	1.5533	2.3748	2.3748	2.4735	3.1603	1.0902	1.0902	3.1603	2.4735
C4	1.5533	2.1435	2.1435		1.5533	2.3748	2.3748	3.1603	2.4735	2.4735	3.1603	1.0902	1.0902
C5	1.8773	1.5533	1.5533	1.5533		2.9656	1.0882	2.2615	2.2615	2.2615	2.2615	2.2615	2.2615
H6	1.0882	2.3748	2.3748	2.3748	2.9656		4.0538	2.8882	2.8882	2.8882	2.8882	2.8882	2.8882
H7	2.9656	2.3748	2.3748	2.3748	1.0882	4.0538		2.8882	2.8882	2.8882	2.8882	2.8882	2.8882
H8	2.2615	1.0902	2.4735	3.1603	2.2615	2.8882	2.8882		1.8053	3.5636	2.2998	3.5636	4.1050
H9	2.2615	1.0902	3.1603	2.4735	2.2615	2.8882	2.8882	1.8053		4.1050	3.5636	2.2998	3.5636
H10	2.2615	3.1603	1.0902	2.4735	2.2615	2.8882	2.8882	3.5636	4.1050		1.8053	3.5636	2.2998
H11	2.2615	2.4735	1.0902	3.1603	2.2615	2.8882	2.8882	2.2998	3.5636	1.8053		4.1050	3.5636
H12	2.2615	2.4735	3.1603	1.0902	2.2615	2.8882	2.8882	3.5636	2.2998	3.5636	4.1050		1.8053
H13	2.2615	3.1603	2.4735	1.0902	2.2615	2.8882	2.8882	4.1050	3.5636	2.2998	3.5636	1.8053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.360	C1	C2	H8	116.538
C1	C2	H9	116.538	C1	C3	C5	74.360
C1	C3	H10	116.538	C1	C3	H11	116.538
C1	C4	C5	74.360	C1	C4	H12	116.538
C1	C4	H13	116.538	C2	C1	C3	87.260
C2	C1	C4	87.260	C2	C1	H6	127.180
C2	C5	C3	87.260	C2	C5	C4	87.260
C2	C5	H7	127.180	C3	C1	C4	87.260
C3	C1	H6	127.180	C3	C5	C4	87.260
C3	C5	H7	127.180	C4	C1	H6	127.180
C4	C5	H7	127.180	C5	C2	H8	116.538
C5	C2	H9	116.538	C5	C3	H10	116.538
C5	C3	H11	116.538	C5	C4	H12	116.538
C5	C4	H13	116.538	H8	C2	H9	111.781
H10	C3	H11	111.781	H12	C4	H13	111.781

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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: B2PLYP=FULLultrafine/TZVP

States and conformations

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