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	hartrees
Energy at 0K	-195.222154
Energy at 298.15K
HF Energy	-195.222154
Nuclear repulsion energy	179.557488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3139	3139	0.00
2	A₁'	3069	3069	0.00
3	A₁'	1565	1565	0.00
4	A₁'	1149	1149	0.00
5	A₁'	919	919	0.00
6	A₁"	1007	1007	0.00
7	A₂'	3131	3131	0.00
8	A₂'	965	965	0.00
9	A₂"	3132	3132	119.40
10	A₂"	1273	1273	28.62
11	A₂"	871	871	4.37
12	E'	3136	3136	60.24
12	E'	3136	3136	60.39
13	E'	3064	3064	79.87
13	E'	3064	3064	80.09
14	E'	1508	1508	0.30
14	E'	1508	1508	0.29
15	E'	1278	1278	1.33
15	E'	1278	1278	1.33
16	E'	1124	1124	0.53
16	E'	1124	1124	0.52
17	E'	920	920	0.40
17	E'	920	920	0.40
18	E'	549	549	0.26
18	E'	549	549	0.26
19	E"	1219	1219	0.00
19	E"	1219	1219	0.00
20	E"	1159	1159	0.00
20	E"	1159	1159	0.00
21	E"	1036	1036	0.00
21	E"	1036	1036	0.00
22	E"	806	806	0.00
22	E"	806	806	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.939
C2	0.000	1.237	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	0.904	1.852	0.000
H9	-0.904	1.852	0.000
H10	1.152	-1.709	0.000
H11	2.056	-0.143	0.000
H12	-2.056	-0.143	0.000
H13	-1.152	-1.709	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5527	1.5527	1.5527	1.8776	1.0897	2.9673	2.2647	2.2647	2.2647	2.2647	2.2647	2.2647
C2	1.5527		2.1421	2.1421	1.5527	2.3758	2.3758	1.0936	1.0936	3.1629	2.4762	2.4762	3.1629
C3	1.5527	2.1421		2.1421	1.5527	2.3758	2.3758	2.4762	3.1629	1.0936	1.0936	3.1629	2.4762
C4	1.5527	2.1421	2.1421		1.5527	2.3758	2.3758	3.1629	2.4762	2.4762	3.1629	1.0936	1.0936
C5	1.8776	1.5527	1.5527	1.5527		2.9673	1.0897	2.2647	2.2647	2.2647	2.2647	2.2647	2.2647
H6	1.0897	2.3758	2.3758	2.3758	2.9673		4.0570	2.8918	2.8918	2.8918	2.8918	2.8918	2.8918
H7	2.9673	2.3758	2.3758	2.3758	1.0897	4.0570		2.8918	2.8918	2.8918	2.8918	2.8918	2.8918
H8	2.2647	1.0936	2.4762	3.1629	2.2647	2.8918	2.8918		1.8079	3.5698	2.3042	3.5698	4.1120
H9	2.2647	1.0936	3.1629	2.4762	2.2647	2.8918	2.8918	1.8079		4.1120	3.5698	2.3042	3.5698
H10	2.2647	3.1629	1.0936	2.4762	2.2647	2.8918	2.8918	3.5698	4.1120		1.8079	3.5698	2.3042
H11	2.2647	2.4762	1.0936	3.1629	2.2647	2.8918	2.8918	2.3042	3.5698	1.8079		4.1120	3.5698
H12	2.2647	2.4762	3.1629	1.0936	2.2647	2.8918	2.8918	3.5698	2.3042	3.5698	4.1120		1.8079
H13	2.2647	3.1629	2.4762	1.0936	2.2647	2.8918	2.8918	4.1120	3.5698	2.3042	3.5698	1.8079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.405	C1	C2	H8	116.633
C1	C2	H9	116.633	C1	C3	C5	74.405
C1	C3	H10	116.633	C1	C3	H11	116.633
C1	C4	C5	74.405	C1	C4	H12	116.633
C1	C4	H13	116.633	C2	C1	C3	87.228
C2	C1	C4	87.228	C2	C1	H6	127.202
C2	C5	C3	87.228	C2	C5	C4	87.228
C2	C5	H7	127.202	C3	C1	C4	87.228
C3	C1	H6	127.202	C3	C5	C4	87.228
C3	C5	H7	127.202	C4	C1	H6	127.202
C4	C5	H7	127.202	C5	C2	H8	116.633
C5	C2	H9	116.633	C5	C3	H10	116.633
C5	C3	H11	116.633	C5	C4	H12	116.633
C5	C4	H13	116.633	H8	C2	H9	111.500
H10	C3	H11	111.500	H12	C4	H13	111.500

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.066
2	C	-0.237
3	C	-0.237
4	C	-0.237
5	C	-0.066
6	H	0.097
7	H	0.097
8	H	0.108
9	H	0.108
10	H	0.108
11	H	0.108
12	H	0.108
13	H	0.108

<r²>	91.407
(<r²>)^1/2	9.561

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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