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	hartrees
Energy at 0K	-195.232744
Energy at 298.15K	-195.241772
Nuclear repulsion energy	174.816445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3101	30.78
2	A'	3092	3083	9.21
3	A'	3026	3017	54.42
4	A'	3014	3005	28.24
5	A'	2964	2955	74.48
6	A'	1471	1467	0.77
7	A'	1448	1444	1.44
8	A'	1317	1313	1.61
9	A'	1197	1193	1.48
10	A'	1180	1176	0.06
11	A'	1094	1091	0.75
12	A'	997	994	0.01
13	A'	946	943	3.26
14	A'	898	896	6.16
15	A'	869	866	1.50
16	A'	764	761	1.35
17	A'	734	732	6.08
18	A'	405	404	0.45
19	A"	3085	3076	30.99
20	A"	3007	2998	2.98
21	A"	2956	2947	55.15
22	A"	1450	1445	0.16
23	A"	1260	1256	4.74
24	A"	1231	1227	1.02
25	A"	1190	1186	0.02
26	A"	1092	1089	0.03
27	A"	1043	1040	3.22
28	A"	1023	1020	1.24
29	A"	957	955	3.75
30	A"	907	904	0.01
31	A"	762	760	12.47
32	A"	667	665	0.01
33	A"	264	263	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.245	-0.539	0.772
C2	-0.245	-0.539	-0.772
C3	-0.245	1.003	0.788
C4	-0.245	1.003	-0.788
C5	0.944	-1.062	0.000
H6	-0.804	-1.175	1.454
H7	-0.804	-1.175	-1.454
H8	0.611	1.478	1.286
H9	0.611	1.478	-1.286
H10	-1.168	1.428	1.197
H11	-1.168	1.428	-1.197
H12	1.887	-0.511	0.000
H13	1.061	-2.144	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5438	1.5421	2.1935	1.5115	1.0871	2.3815	2.2507	3.0060	2.2137	2.9321	2.2677	2.2085
C2	1.5438		2.1935	1.5421	1.5115	2.3815	1.0871	3.0060	2.2507	2.9321	2.2137	2.2677	2.2085
C3	1.5421	2.1935		1.5762	2.5101	2.3452	3.1755	1.0983	2.2934	1.0947	2.2300	2.7310	3.4972
C4	2.1935	1.5421	1.5762		2.5101	3.1755	2.3452	2.2934	1.0983	2.2300	1.0947	2.7310	3.4972
C5	1.5115	1.5115	2.5101	2.5101		2.2765	2.2765	2.8665	2.8665	3.4776	3.4776	1.0918	1.0882
H6	1.0871	2.3815	2.3452	3.1755	2.2765		2.9081	3.0115	4.0679	2.6411	3.7335	3.1295	2.5552
H7	2.3815	1.0871	3.1755	2.3452	2.2765	2.9081		4.0679	3.0115	3.7335	2.6411	3.1295	2.5552
H8	2.2507	3.0060	1.0983	2.2934	2.8665	3.0115	4.0679		2.5716	1.7812	3.0546	2.6901	3.8697
H9	3.0060	2.2507	2.2934	1.0983	2.8665	4.0679	3.0115	2.5716		3.0546	1.7812	2.6901	3.8697
H10	2.2137	2.9321	1.0947	2.2300	3.4776	2.6411	3.7335	1.7812	3.0546		2.3945	3.8106	4.3770
H11	2.9321	2.2137	2.2300	1.0947	3.4776	3.7335	2.6411	3.0546	1.7812	2.3945		3.8106	4.3770
H12	2.2677	2.2677	2.7310	2.7310	1.0918	3.1295	3.1295	2.6901	2.6901	3.8106	3.8106		1.8302
H13	2.2085	2.2085	3.4972	3.4972	1.0882	2.5552	2.5552	3.8697	3.8697	4.3770	4.3770	1.8302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.602	C1	C2	C5	59.289
C1	C2	H7	128.864	C1	C3	C4	89.398
C1	C3	H8	115.930	C1	C3	H10	113.088
C1	C5	C2	61.421	C1	C5	H12	120.307
C1	C5	H13	115.361	C2	C1	C3	90.602
C2	C1	C5	59.289	C2	C1	H6	128.864
C2	C4	C3	89.398	C2	C4	H9	115.930
C2	C4	H11	113.088	C2	C5	H12	120.307
C2	C5	H13	115.361	C3	C1	C5	110.572
C3	C1	H6	125.353	C3	C4	H9	116.944
C3	C4	H11	111.946	C4	C2	C5	110.572
C4	C2	H7	125.353	C4	C3	H8	116.944
C4	C3	H10	111.946	C5	C1	H6	121.477
C5	C2	H7	121.477	H8	C3	H10	108.624
H9	C4	H11	108.624	H12	C5	H13	114.180

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

using model chemistry: BLYP/cc-pVTZ

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	-0.057
2	C	-0.057
3	C	-0.143
4	C	-0.143
5	C	-0.215
6	H	0.088
7	H	0.088
8	H	0.065
9	H	0.065
10	H	0.073
11	H	0.073
12	H	0.079
13	H	0.083

	x	y	z	Total
	-0.254	-0.085	0.000	0.268
CHELPG
AIM
ESP

<r²>	99.764
(<r²>)^1/2	9.988

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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