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	hartrees
Energy at 0K	-195.280246
Energy at 298.15K	-195.289398
Nuclear repulsion energy	175.634493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3078	31.49
2	A'	3188	3062	8.28
3	A'	3122	2998	58.05
4	A'	3109	2986	22.59
5	A'	3059	2938	64.02
6	A'	1537	1476	0.58
7	A'	1513	1453	1.37
8	A'	1383	1328	1.39
9	A'	1262	1212	0.86
10	A'	1227	1178	0.31
11	A'	1142	1097	0.35
12	A'	1039	998	0.02
13	A'	990	950	2.42
14	A'	949	911	7.55
15	A'	916	879	1.01
16	A'	793	761	1.13
17	A'	779	748	6.66
18	A'	416	399	0.59
19	A"	3181	3055	28.84
20	A"	3104	2981	1.25
21	A"	3050	2929	52.59
22	A"	1511	1451	0.00
23	A"	1325	1272	3.72
24	A"	1276	1226	0.80
25	A"	1236	1187	0.05
26	A"	1136	1091	0.02
27	A"	1091	1048	3.10
28	A"	1067	1024	0.10
29	A"	1000	960	3.71
30	A"	943	906	0.10
31	A"	801	769	12.23
32	A"	687	660	0.03
33	A"	268	257	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.538	0.766
C2	-0.246	-0.538	-0.766
C3	-0.246	0.996	0.783
C4	-0.246	0.996	-0.783
C5	0.943	-1.051	0.000
H6	-0.801	-1.174	1.450
H7	-0.801	-1.174	-1.450
H8	0.610	1.471	1.280
H9	0.610	1.471	-1.280
H10	-1.166	1.422	1.194
H11	-1.166	1.422	-1.194
H12	1.882	-0.497	0.000
H13	1.067	-2.132	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5323	1.5341	2.1801	1.5043	1.0866	2.3713	2.2428	2.9920	2.2070	2.9206	2.2621	2.2022
C2	1.5323		2.1801	1.5341	1.5043	2.3713	1.0866	2.9920	2.2428	2.9206	2.2070	2.2621	2.2022
C3	1.5341	2.1801		1.5660	2.4935	2.3375	3.1629	1.0972	2.2830	1.0940	2.2217	2.7148	3.4812
C4	2.1801	1.5341	1.5660		2.4935	3.1629	2.3375	2.2830	1.0972	2.2217	1.0940	2.7148	3.4812
C5	1.5043	1.5043	2.4935	2.4935		2.2708	2.2708	2.8477	2.8477	3.4625	3.4625	1.0911	1.0875
H6	1.0866	2.3713	2.3375	3.1629	2.2708		2.8993	3.0026	4.0542	2.6345	3.7233	3.1242	2.5507
H7	2.3713	1.0866	3.1629	2.3375	2.2708	2.8993		4.0542	3.0026	3.7233	2.6345	3.1242	2.5507
H8	2.2428	2.9920	1.0972	2.2830	2.8477	3.0026	4.0542		2.5596	1.7783	3.0453	2.6698	3.8502
H9	2.9920	2.2428	2.2830	1.0972	2.8477	4.0542	3.0026	2.5596		3.0453	1.7783	2.6698	3.8502
H10	2.2070	2.9206	1.0940	2.2217	3.4625	2.6345	3.7233	1.7783	3.0453		2.3878	3.7945	4.3634
H11	2.9206	2.2070	2.2217	1.0940	3.4625	3.7233	2.6345	3.0453	1.7783	2.3878		3.7945	4.3634
H12	2.2621	2.2621	2.7148	2.7148	1.0911	3.1242	3.1242	2.6698	2.6698	3.7945	3.7945		1.8272
H13	2.2022	2.2022	3.4812	3.4812	1.0875	2.5507	2.5507	3.8502	3.8502	4.3634	4.3634	1.8272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.630	C1	C2	C5	59.382
C1	C2	H7	128.979	C1	C3	C4	89.370
C1	C3	H8	115.941	C1	C3	H10	113.173
C1	C5	C2	61.236	C1	C5	H12	120.451
C1	C5	H13	115.418	C2	C1	C3	90.630
C2	C1	C5	59.382	C2	C1	H6	128.979
C2	C4	C3	89.370	C2	C4	H9	115.941
C2	C4	H11	113.173	C2	C5	H12	120.451
C2	C5	H13	115.418	C3	C1	C5	110.299
C3	C1	H6	125.373	C3	C4	H9	116.923
C3	C4	H11	112.060	C4	C2	C5	110.299
C4	C2	H7	125.373	C4	C3	H8	116.923
C4	C3	H10	112.060	C5	C1	H6	121.606
C5	C2	H7	121.606	H8	C3	H10	108.497
H9	C4	H11	108.497	H12	C5	H13	114.003

All results from a given calculation for C₅H₈ (Bicyclo[2.1.0]pentane)

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	C	-0.113	-0.021	0.001
2	C	-0.113	-0.021	0.001
3	C	-0.276	-0.043	-0.160
4	C	-0.276	-0.372	-0.160
5	C	-0.317	-0.043	-0.456
6	H	0.131	0.055	0.069
7	H	0.131	0.055	0.069
8	H	0.133	0.027	0.075
9	H	0.133	0.029	0.075
10	H	0.141	0.145	0.073
11	H	0.141	0.131	0.073
12	H	0.140	0.029	0.167
13	H	0.147	0.027	0.171

	x	y	z	Total
	-0.260	-0.080	0.000	0.272
CHELPG	0.003	0.000	-0.209	0.209
AIM
ESP	-0.219	-0.091	0.000	0.237

	x	y	z
x	7.622	0.001	-0.035
y	0.001	6.862	-0.000
z	-0.035	-0.000	6.591

<r²>	98.377
(<r²>)^1/2	9.918

All results from a given calculation for C5H8 (Bicyclo[2.1.0]pentane)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (Bicyclo[2.1.0]pentane)