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	hartrees
Energy at 0K	-194.690982
Energy at 298.15K	-194.700245
HF Energy	-193.942214
Nuclear repulsion energy	176.125593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3093	25.79
2	A'	3265	3077	5.33
3	A'	3194	3009	53.33
4	A'	3180	2997	20.13
5	A'	3127	2947	59.36
6	A'	1562	1472	0.74
7	A'	1543	1454	1.60
8	A'	1416	1334	1.25
9	A'	1298	1223	1.19
10	A'	1246	1174	0.09
11	A'	1161	1094	0.69
12	A'	1062	1001	0.03
13	A'	1010	951	4.05
14	A'	975	919	6.47
15	A'	936	882	0.11
16	A'	809	762	0.33
17	A'	806	760	10.87
18	A'	424	399	0.37
19	A"	3257	3069	21.87
20	A"	3177	2993	0.34
21	A"	3118	2938	50.10
22	A"	1532	1443	0.08
23	A"	1355	1277	5.38
24	A"	1302	1227	1.23
25	A"	1250	1178	0.00
26	A"	1161	1094	0.04
27	A"	1125	1060	3.11
28	A"	1097	1034	0.64
29	A"	1022	963	5.40
30	A"	963	908	0.22
31	A"	822	774	17.07
32	A"	701	661	0.07
33	A"	265	250	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.247	-0.540	0.764
C2	-0.247	-0.540	-0.764
C3	-0.247	0.992	0.782
C4	-0.247	0.992	-0.782
C5	0.946	-1.039	0.000
H6	-0.794	-1.180	1.443
H7	-0.794	-1.180	-1.443
H8	0.606	1.461	1.277
H9	0.606	1.461	-1.277
H10	-1.165	1.415	1.190
H11	-1.165	1.415	-1.190
H12	1.869	-0.467	0.000
H13	1.085	-2.113	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5285	1.5319	2.1763	1.5025	1.0812	2.3622	2.2344	2.9825	2.2006	2.9121	2.2508	2.1985
C2	1.5285		2.1763	1.5319	1.5025	2.3622	1.0812	2.9825	2.2344	2.9121	2.2006	2.2508	2.1985
C3	1.5319	2.1763		1.5633	2.4822	2.3351	3.1566	1.0923	2.2770	1.0896	2.2153	2.6864	3.4679
C4	2.1763	1.5319	1.5633		2.4822	3.1566	2.3351	2.2770	1.0923	2.2153	1.0896	2.6864	3.4679
C5	1.5025	1.5025	2.4822	2.4822		2.2648	2.2648	2.8276	2.8276	3.4487	3.4487	1.0857	1.0826
H6	1.0812	2.3622	2.3351	3.1566	2.2648		2.8860	2.9931	4.0408	2.6329	3.7148	3.1111	2.5462
H7	2.3622	1.0812	3.1566	2.3351	2.2648	2.8860		4.0408	2.9931	3.7148	2.6329	3.1111	2.5462
H8	2.2344	2.9825	1.0923	2.2770	2.8276	2.9931	4.0408		2.5535	1.7738	3.0370	2.6342	3.8248
H9	2.9825	2.2344	2.2770	1.0923	2.8276	4.0408	2.9931	2.5535		3.0370	1.7738	2.6342	3.8248
H10	2.2006	2.9121	1.0896	2.2153	3.4487	2.6329	3.7148	1.7738	3.0370		2.3798	3.7627	4.3498
H11	2.9121	2.2006	2.2153	1.0896	3.4487	3.7148	2.6329	3.0370	1.7738	2.3798		3.7627	4.3498
H12	2.2508	2.2508	2.6864	2.6864	1.0857	3.1111	3.1111	2.6342	2.6342	3.7627	3.7627		1.8230
H13	2.1985	2.1985	3.4679	3.4679	1.0826	2.5462	2.5462	3.8248	3.8248	4.3498	4.3498	1.8230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.651	C1	C2	C5	59.427
C1	C2	H7	128.885	C1	C3	C4	89.349
C1	C3	H8	115.726	C1	C3	H10	113.080
C1	C5	C2	61.146	C1	C5	H12	119.972
C1	C5	H13	115.569	C2	C1	C3	90.651
C2	C1	C5	59.427	C2	C1	H6	128.885
C2	C4	C3	89.349	C2	C4	H9	115.726
C2	C4	H11	113.080	C2	C5	H12	119.972
C2	C5	H13	115.569	C3	C1	C5	109.770
C3	C1	H6	125.782	C3	C4	H9	116.954
C3	C4	H11	112.006	C4	C2	C5	109.770
C4	C2	H7	125.782	C4	C3	H8	116.954
C4	C3	H10	112.006	C5	C1	H6	121.603
C5	C2	H7	121.603	H8	C3	H10	108.774
H9	C4	H11	108.774	H12	C5	H13	114.448

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

using model chemistry: CCD/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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All results from a given calculation for C5H8 (Bicyclo[2.1.0]pentane)

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

States and conformations

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