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	hartrees
Energy at 0K	-195.019779
Energy at 298.15K	-195.028793
Nuclear repulsion energy	174.832110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3118	17.44
2	A'	3108	3090	12.87
3	A'	3054	3037	41.09
4	A'	3026	3008	21.72
5	A'	2980	2963	62.16
6	A'	1431	1422	1.65
7	A'	1410	1402	2.26
8	A'	1324	1317	0.60
9	A'	1198	1191	0.95
10	A'	1172	1165	0.06
11	A'	1094	1088	0.47
12	A'	1002	996	0.71
13	A'	963	958	1.54
14	A'	919	914	6.60
15	A'	882	877	2.17
16	A'	758	753	0.88
17	A'	749	745	7.54
18	A'	403	400	0.70
19	A"	3099	3081	24.43
20	A"	3037	3019	0.56
21	A"	2971	2954	48.53
22	A"	1399	1391	0.21
23	A"	1259	1252	4.45
24	A"	1203	1196	0.53
25	A"	1173	1166	0.08
26	A"	1077	1071	0.00
27	A"	1030	1024	2.47
28	A"	1004	998	0.05
29	A"	970	964	4.11
30	A"	901	896	0.15
31	A"	789	784	11.91
32	A"	659	655	0.07
33	A"	257	256	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.539	0.771
C2	-0.246	-0.539	-0.771
C3	-0.246	0.998	0.784
C4	-0.246	0.998	-0.784
C5	0.945	-1.053	0.000
H6	-0.809	-1.184	1.461
H7	-0.809	-1.184	-1.461
H8	0.620	1.477	1.288
H9	0.620	1.477	-1.288
H10	-1.178	1.427	1.199
H11	-1.178	1.427	-1.199
H12	1.894	-0.487	0.000
H13	1.066	-2.146	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5416	1.5366	2.1857	1.5092	1.1001	2.3908	2.2538	3.0084	2.2173	2.9347	2.2753	2.2138
C2	1.5416		2.1857	1.5366	1.5092	2.3908	1.1001	3.0084	2.2538	2.9347	2.2173	2.2753	2.2138
C3	1.5366	2.1857		1.5672	2.4977	2.3532	3.1809	1.1107	2.2958	1.1069	2.2322	2.7203	3.4961
C4	2.1857	1.5366	1.5672		2.4977	3.1809	2.3532	2.2958	1.1107	2.2322	1.1069	2.7203	3.4961
C5	1.5092	1.5092	2.4977	2.4977		2.2868	2.2868	2.8572	2.8572	3.4779	3.4779	1.1045	1.1003
H6	1.1001	2.3908	2.3532	3.1809	2.2868		2.9228	3.0252	4.0842	2.6504	3.7460	3.1506	2.5645
H7	2.3908	1.1001	3.1809	2.3532	2.2868	2.9228		4.0842	3.0252	3.7460	2.6504	3.1506	2.5645
H8	2.2538	3.0084	1.1107	2.2958	2.8572	3.0252	4.0842		2.5760	1.8008	3.0690	2.6721	3.8712
H9	3.0084	2.2538	2.2958	1.1107	2.8572	4.0842	3.0252	2.5760		3.0690	1.8008	2.6721	3.8712
H10	2.2173	2.9347	1.1069	2.2322	3.4779	2.6504	3.7460	1.8008	3.0690		2.3976	3.8132	4.3868
H11	2.9347	2.2173	2.2322	1.1069	3.4779	3.7460	2.6504	3.0690	1.8008	2.3976		3.8132	4.3868
H12	2.2753	2.2753	2.7203	2.7203	1.1045	3.1506	3.1506	2.6721	2.6721	3.8132	3.8132		1.8542
H13	2.2138	2.2138	3.4961	3.4961	1.1003	2.5645	2.5645	3.8712	3.8712	4.3868	4.3868	1.8542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.477	C1	C2	C5	59.287
C1	C2	H7	128.885	C1	C3	C4	89.523
C1	C3	H8	115.782	C1	C3	H10	113.015
C1	C5	C2	61.425	C1	C5	H12	120.244
C1	C5	H13	115.170	C2	C1	C3	90.477
C2	C1	C5	59.287	C2	C1	H6	128.885
C2	C4	C3	89.523	C2	C4	H9	115.782
C2	C4	H11	113.015	C2	C5	H12	120.244
C2	C5	H13	115.170	C3	C1	C5	110.176
C3	C1	H6	125.560	C3	C4	H9	117.008
C3	C4	H11	112.030	C4	C2	C5	110.176
C4	C2	H7	125.560	C4	C3	H8	117.008
C4	C3	H10	112.030	C5	C1	H6	121.630
C5	C2	H7	121.630	H8	C3	H10	108.594
H9	C4	H11	108.594	H12	C5	H13	114.487

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.083
2	C	-0.083
3	C	0.025
4	C	0.025
5	C	0.031
6	H	-0.021
7	H	-0.021
8	H	0.017
9	H	0.017
10	H	0.025
11	H	0.025
12	H	0.017
13	H	0.028

	x	y	z	Total
	-0.264	-0.088	0.000	0.279
CHELPG
AIM
ESP

	x	y	z
x	7.329	-0.404	0.000
y	-0.404	8.202	0.000
z	0.000	0.000	7.517

<r²>	99.295
(<r²>)^1/2	9.965

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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