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	hartrees
Energy at 0K	-194.691264
Energy at 298.15K	-194.700463
HF Energy	-193.957566
Nuclear repulsion energy	175.519485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3070	30.41
2	A'	3189	3053	6.38
3	A'	3122	2989	56.82
4	A'	3107	2975	20.93
5	A'	3058	2928	58.94
6	A'	1543	1477	1.45
7	A'	1518	1453	3.94
8	A'	1391	1331	0.24
9	A'	1275	1221	1.82
10	A'	1230	1178	0.09
11	A'	1146	1097	0.60
12	A'	1045	1001	0.20
13	A'	998	956	3.18
14	A'	957	916	7.84
15	A'	922	883	0.68
16	A'	797	763	0.69
17	A'	787	753	9.34
18	A'	419	402	0.57
19	A"	3181	3045	23.79
20	A"	3103	2971	0.43
21	A"	3048	2919	49.73
22	A"	1515	1450	0.74
23	A"	1329	1272	6.75
24	A"	1277	1223	1.81
25	A"	1243	1190	0.10
26	A"	1143	1094	0.13
27	A"	1100	1054	4.71
28	A"	1067	1021	0.31
29	A"	1005	962	4.14
30	A"	948	908	0.19
31	A"	811	776	16.89
32	A"	695	666	0.09
33	A"	261	249	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.247	-0.541	0.768
C2	-0.247	-0.541	-0.768
C3	-0.247	0.995	0.783
C4	-0.247	0.995	-0.783
C5	0.948	-1.042	0.000
H6	-0.798	-1.185	1.450
H7	-0.798	-1.185	-1.450
H8	0.610	1.465	1.282
H9	0.610	1.465	-1.282
H10	-1.169	1.421	1.193
H11	-1.169	1.421	-1.193
H12	1.877	-0.470	0.000
H13	1.084	-2.122	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5368	1.5357	2.1830	1.5068	1.0873	2.3748	2.2409	2.9936	2.2087	2.9235	2.2604	2.2050
C2	1.5368		2.1830	1.5357	1.5068	2.3748	1.0873	2.9936	2.2409	2.9235	2.2087	2.2604	2.2050
C3	1.5357	2.1830		1.5664	2.4883	2.3447	3.1687	1.0979	2.2850	1.0951	2.2222	2.6970	3.4784
C4	2.1830	1.5357	1.5664		2.4883	3.1687	2.3447	2.2850	1.0979	2.2222	1.0951	2.6970	3.4784
C5	1.5068	1.5068	2.4883	2.4883		2.2738	2.2738	2.8359	2.8359	3.4601	3.4601	1.0913	1.0882
H6	1.0873	2.3748	2.3447	3.1687	2.2738		2.9004	3.0051	4.0579	2.6443	3.7303	3.1255	2.5536
H7	2.3748	1.0873	3.1687	2.3447	2.2738	2.9004		4.0579	3.0051	3.7303	2.6443	3.1255	2.5536
H8	2.2409	2.9936	1.0979	2.2850	2.8359	3.0051	4.0579		2.5637	1.7822	3.0488	2.6443	3.8382
H9	2.9936	2.2409	2.2850	1.0979	2.8359	4.0579	3.0051	2.5637		3.0488	1.7822	2.6443	3.8382
H10	2.2087	2.9235	1.0951	2.2222	3.4601	2.6443	3.7303	1.7822	3.0488		2.3869	3.7790	4.3647
H11	2.9235	2.2087	2.2222	1.0951	3.4601	3.7303	2.6443	3.0488	1.7822	2.3869		3.7790	4.3647
H12	2.2604	2.2604	2.6970	2.6970	1.0913	3.1255	3.1255	2.6443	2.6443	3.7790	3.7790		1.8325
H13	2.2050	2.2050	3.4784	3.4784	1.0882	2.5536	2.5536	3.8382	3.8382	4.3647	4.3647	1.8325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.552	C1	C2	C5	59.338
C1	C2	H7	128.833	C1	C3	C4	89.448
C1	C3	H8	115.620	C1	C3	H10	113.122
C1	C5	C2	61.325	C1	C5	H12	120.071
C1	C5	H13	115.415	C2	C1	C3	90.552
C2	C1	C5	59.338	C2	C1	H6	128.833
C2	C4	C3	89.448	C2	C4	H9	115.620
C2	C4	H11	113.122	C2	C5	H12	120.071
C2	C5	H13	115.415	C3	C1	C5	109.738
C3	C1	H6	125.876	C3	C4	H9	117.014
C3	C4	H11	111.999	C4	C2	C5	109.738
C4	C2	H7	125.876	C4	C3	H8	117.014
C4	C3	H10	111.999	C5	C1	H6	121.615
C5	C2	H7	121.615	H8	C3	H10	108.714
H9	C4	H11	108.714	H12	C5	H13	114.443

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

using model chemistry: QCISD/6-311G*

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: QCISD/6-311G*

States and conformations

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