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	hartrees
Energy at 0K	-195.213198
Energy at 298.15K
HF Energy	-195.213198
Nuclear repulsion energy	179.555787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3117	2993	0.00
2	A₁'	3059	2937	0.00
3	A₁'	1555	1493	0.00
4	A₁'	1137	1091	0.00
5	A₁'	905	869	0.00
6	A₁"	1000	960	0.00
7	A₂'	3121	2997	0.00
8	A₂'	967	929	0.00
9	A₂"	3112	2988	145.43
10	A₂"	1259	1209	46.30
11	A₂"	867	832	6.52
12	E'	3126	3001	72.10
12	E'	3126	3001	72.10
13	E'	3055	2933	88.95
13	E'	3055	2933	88.95
14	E'	1501	1441	0.40
14	E'	1501	1441	0.40
15	E'	1267	1217	2.55
15	E'	1267	1217	2.55
16	E'	1117	1072	0.29
16	E'	1117	1072	0.29
17	E'	919	882	0.76
17	E'	919	882	0.76
18	E'	543	521	0.26
18	E'	543	521	0.26
19	E"	1214	1165	0.00
19	E"	1214	1165	0.00
20	E"	1148	1103	0.00
20	E"	1148	1103	0.00
21	E"	1029	988	0.00
21	E"	1029	988	0.00
22	E"	803	771	0.00
22	E"	803	771	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.937
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	-0.937
H6	0.000	0.000	2.031
H7	0.000	0.000	-2.031
H8	0.906	1.853	0.000
H9	-0.906	1.853	0.000
H10	1.152	-1.711	0.000
H11	2.058	-0.142	0.000
H12	-2.058	-0.142	0.000
H13	-1.152	-1.711	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5515	1.5515	1.5515	1.8742	1.0937	2.9679	2.2657	2.2657	2.2657	2.2657	2.2657	2.2657
C2	1.5515		2.1417	2.1417	1.5515	2.3776	2.3776	1.0958	1.0958	3.1647	2.4772	2.4772	3.1647
C3	1.5515	2.1417		2.1417	1.5515	2.3776	2.3776	2.4772	3.1647	1.0958	1.0958	3.1647	2.4772
C4	1.5515	2.1417	2.1417		1.5515	2.3776	2.3776	3.1647	2.4772	2.4772	3.1647	1.0958	1.0958
C5	1.8742	1.5515	1.5515	1.5515		2.9679	1.0937	2.2657	2.2657	2.2657	2.2657	2.2657	2.2657
H6	1.0937	2.3776	2.3776	2.3776	2.9679		4.0617	2.8947	2.8947	2.8947	2.8947	2.8947	2.8947
H7	2.9679	2.3776	2.3776	2.3776	1.0937	4.0617		2.8947	2.8947	2.8947	2.8947	2.8947	2.8947
H8	2.2657	1.0958	2.4772	3.1647	2.2657	2.8947	2.8947		1.8112	3.5729	2.3046	3.5729	4.1158
H9	2.2657	1.0958	3.1647	2.4772	2.2657	2.8947	2.8947	1.8112		4.1158	3.5729	2.3046	3.5729
H10	2.2657	3.1647	1.0958	2.4772	2.2657	2.8947	2.8947	3.5729	4.1158		1.8112	3.5729	2.3046
H11	2.2657	2.4772	1.0958	3.1647	2.2657	2.8947	2.8947	2.3046	3.5729	1.8112		4.1158	3.5729
H12	2.2657	2.4772	3.1647	1.0958	2.2657	2.8947	2.8947	3.5729	2.3046	3.5729	4.1158		1.8112
H13	2.2657	3.1647	2.4772	1.0958	2.2657	2.8947	2.8947	4.1158	3.5729	2.3046	3.5729	1.8112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.316	C1	C2	H8	116.660
C1	C2	H9	116.660	C1	C3	C5	74.316
C1	C3	H10	116.660	C1	C3	H11	116.660
C1	C4	C5	74.316	C1	C4	H12	116.660
C1	C4	H13	116.660	C2	C1	C3	87.292
C2	C1	C4	87.292	C2	C1	H6	127.158
C2	C5	C3	87.292	C2	C5	C4	87.292
C2	C5	H7	127.158	C3	C1	C4	87.292
C3	C1	H6	127.158	C3	C5	C4	87.292
C3	C5	H7	127.158	C4	C1	H6	127.158
C4	C5	H7	127.158	C5	C2	H8	116.660
C5	C2	H9	116.660	C5	C3	H10	116.660
C5	C3	H11	116.660	C5	C4	H12	116.660
C5	C4	H13	116.660	H8	C2	H9	111.473
H10	C3	H11	111.473	H12	C4	H13	111.473

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

using model chemistry: B3PW91/6-31+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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.180
2	C	-0.491
3	C	-0.491
4	C	-0.491
5	C	0.180
6	H	0.122
7	H	0.122
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.145
12	H	0.145
13	H	0.145

<r²>	91.821
(<r²>)^1/2	9.582

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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