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	hartrees
Energy at 0K	-195.082579
Energy at 298.15K	-195.091603
HF Energy	-195.082579
Nuclear repulsion energy	175.598154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3093	21.24
2	A'	3110	3072	9.08
3	A'	3047	3010	41.50
4	A'	3028	2991	24.17
5	A'	2978	2942	66.70
6	A'	1454	1436	1.54
7	A'	1431	1414	3.02
8	A'	1326	1310	0.71
9	A'	1197	1182	1.93
10	A'	1179	1164	0.02
11	A'	1099	1086	0.68
12	A'	1002	990	0.42
13	A'	963	951	2.62
14	A'	918	907	6.49
15	A'	880	870	1.99
16	A'	761	752	0.33
17	A'	756	746	8.22
18	A'	403	398	0.56
19	A"	3102	3065	24.63
20	A"	3028	2992	1.43
21	A"	2970	2934	50.27
22	A"	1428	1411	0.74
23	A"	1261	1246	6.70
24	A"	1218	1203	1.42
25	A"	1184	1169	0.04
26	A"	1086	1073	0.07
27	A"	1038	1025	3.15
28	A"	1015	1003	0.63
29	A"	971	959	4.55
30	A"	906	895	0.19
31	A"	786	776	14.20
32	A"	661	653	0.18
33	A"	259	256	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.245	-0.538	0.765
C2	-0.245	-0.538	-0.765
C3	-0.245	0.996	0.783
C4	-0.245	0.996	-0.783
C5	0.942	-1.049	0.000
H6	-0.800	-1.178	1.450
H7	-0.800	-1.178	-1.450
H8	0.612	1.468	1.283
H9	0.612	1.468	-1.283
H10	-1.169	1.423	1.193
H11	-1.169	1.423	-1.193
H12	1.880	-0.487	0.000
H13	1.069	-2.132	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5297	1.5342	2.1793	1.5018	1.0893	2.3714	2.2428	2.9927	2.2092	2.9204	2.2591	2.2027
C2	1.5297		2.1793	1.5342	1.5018	2.3714	1.0893	2.9927	2.2428	2.9204	2.2092	2.2591	2.2027
C3	1.5342	2.1793		1.5660	2.4906	2.3407	3.1656	1.0997	2.2866	1.0965	2.2220	2.7067	3.4816
C4	2.1793	1.5342	1.5660		2.4906	3.1656	2.3407	2.2866	1.0997	2.2220	1.0965	2.7067	3.4816
C5	1.5018	1.5018	2.4906	2.4906		2.2702	2.2702	2.8443	2.8443	3.4619	3.4619	1.0934	1.0902
H6	1.0893	2.3714	2.3407	3.1656	2.2702		2.9005	3.0042	4.0583	2.6395	3.7262	3.1243	2.5507
H7	2.3714	1.0893	3.1656	2.3407	2.2702	2.9005		4.0583	3.0042	3.7262	2.6395	3.1243	2.5507
H8	2.2428	2.9927	1.0997	2.2866	2.8443	3.0042	4.0583		2.5667	1.7840	3.0503	2.6595	3.8488
H9	2.9927	2.2428	2.2866	1.0997	2.8443	4.0583	3.0042	2.5667		3.0503	1.7840	2.6595	3.8488
H10	2.2092	2.9204	1.0965	2.2220	3.4619	2.6395	3.7262	1.7840	3.0503		2.3850	3.7894	4.3661
H11	2.9204	2.2092	2.2220	1.0965	3.4619	3.7262	2.6395	3.0503	1.7840	2.3850		3.7894	4.3661
H12	2.2591	2.2591	2.7067	2.7067	1.0934	3.1243	3.1243	2.6595	2.6595	3.7894	3.7894		1.8338
H13	2.2027	2.2027	3.4816	3.4816	1.0902	2.5507	2.5507	3.8488	3.8488	4.3661	4.3661	1.8338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.678	C1	C2	C5	59.384
C1	C2	H7	128.990	C1	C3	C4	89.322
C1	C3	H8	115.774	C1	C3	H10	113.182
C1	C5	C2	61.233	C1	C5	H12	120.211
C1	C5	H13	115.470	C2	C1	C3	90.678
C2	C1	C5	59.384	C2	C1	H6	128.990
C2	C4	C3	89.322	C2	C4	H9	115.774
C2	C4	H11	113.182	C2	C5	H12	120.211
C2	C5	H13	115.470	C3	C1	C5	110.241
C3	C1	H6	125.448	C3	C4	H9	117.064
C3	C4	H11	111.930	C4	C2	C5	110.241
C4	C2	H7	125.448	C4	C3	H8	117.064
C4	C3	H10	111.930	C5	C1	H6	121.541
C5	C2	H7	121.541	H8	C3	H10	108.648
H9	C4	H11	108.648	H12	C5	H13	114.238

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.080
2	C	-0.080
3	C	-0.100
4	C	-0.100
5	C	-0.141
6	H	0.072
7	H	0.072
8	H	0.056
9	H	0.056
10	H	0.056
11	H	0.056
12	H	0.066
13	H	0.067

	x	y	z	Total
	-0.257	-0.082	0.000	0.270
CHELPG
AIM
ESP

	x	y	z
x	7.983	-0.433	0.000
y	-0.433	8.886	0.000
z	0.000	0.000	8.346

<r²>	98.773
(<r²>)^1/2	9.938

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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