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	hartrees
Energy at 0K	-195.163180
Energy at 298.15K	-195.172169
Nuclear repulsion energy	173.916527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3113	26.75
2	A'	3084	3089	14.13
3	A'	3024	3029	54.60
4	A'	3003	3008	26.22
5	A'	2956	2960	71.21
6	A'	1439	1441	0.70
7	A'	1417	1419	1.15
8	A'	1311	1313	1.82
9	A'	1195	1196	0.51
10	A'	1169	1171	0.19
11	A'	1087	1089	0.49
12	A'	990	992	0.20
13	A'	948	950	2.20
14	A'	898	900	4.70
15	A'	867	868	2.92
16	A'	755	756	1.35
17	A'	729	730	5.81
18	A'	403	404	0.54
19	A"	3076	3081	30.33
20	A"	3006	3011	1.53
21	A"	2946	2951	54.51
22	A"	1413	1415	0.00
23	A"	1254	1256	2.86
24	A"	1212	1214	0.16
25	A"	1175	1177	0.04
26	A"	1078	1080	0.00
27	A"	1031	1033	2.62
28	A"	1006	1007	0.15
29	A"	957	959	3.10
30	A"	901	903	0.04
31	A"	767	768	9.94
32	A"	665	666	0.00
33	A"	261	261	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.247	-0.541	0.777
C2	-0.247	-0.541	-0.777
C3	-0.247	1.006	0.789
C4	-0.247	1.006	-0.789
C5	0.948	-1.064	0.000
H6	-0.811	-1.184	1.467
H7	-0.811	-1.184	-1.467
H8	0.620	1.486	1.291
H9	0.620	1.486	-1.291
H10	-1.178	1.435	1.206
H11	-1.178	1.435	-1.206
H12	1.901	-0.507	0.000
H13	1.063	-2.159	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5532	1.5464	2.2007	1.5184	1.0996	2.4014	2.2635	3.0223	2.2257	2.9493	2.2843	2.2215
C2	1.5532		2.2007	1.5464	1.5184	2.4014	1.0996	3.0223	2.2635	2.9493	2.2257	2.2843	2.2215
C3	1.5464	2.2007		1.5785	2.5171	2.3603	3.1942	1.1108	2.3042	1.1069	2.2430	2.7428	3.5142
C4	2.2007	1.5464	1.5785		2.5171	3.1942	2.3603	2.3042	1.1108	2.2430	1.1069	2.7428	3.5142
C5	1.5184	1.5184	2.5171	2.5171		2.2942	2.2942	2.8774	2.8774	3.4958	3.4958	1.1043	1.1002
H6	1.0996	2.4014	2.3603	3.1942	2.2942		2.9344	3.0343	4.0968	2.6567	3.7594	3.1575	2.5720
H7	2.4014	1.0996	3.1942	2.3603	2.2942	2.9344		4.0968	3.0343	3.7594	2.6567	3.1575	2.5720
H8	2.2635	3.0223	1.1108	2.3042	2.8774	3.0343	4.0968		2.5821	1.8011	3.0773	2.6979	3.8918
H9	3.0223	2.2635	2.3042	1.1108	2.8774	4.0968	3.0343	2.5821		3.0773	1.8011	2.6979	3.8918
H10	2.2257	2.9493	1.1069	2.2430	3.4958	2.6567	3.7594	1.8011	3.0773		2.4111	3.8347	4.4030
H11	2.9493	2.2257	2.2430	1.1069	3.4958	3.7594	2.6567	3.0773	1.8011	2.4111		3.8347	4.4030
H12	2.2843	2.2843	2.7428	2.7428	1.1043	3.1575	3.1575	2.6979	2.6979	3.8347	3.8347		1.8528
H13	2.2215	2.2215	3.5142	3.5142	1.1002	2.5720	2.5720	3.8918	3.8918	4.4030	4.4030	1.8528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.468	C1	C2	C5	59.238
C1	C2	H7	128.907	C1	C3	C4	89.532
C1	C3	H8	115.862	C1	C3	H10	112.991
C1	C5	C2	61.524	C1	C5	H12	120.327
C1	C5	H13	115.138	C2	C1	C3	90.468
C2	C1	C5	59.238	C2	C1	H6	128.907
C2	C4	C3	89.532	C2	C4	H9	115.862
C2	C4	H11	112.991	C2	C5	H12	120.327
C2	C5	H13	115.138	C3	C1	C5	110.431
C3	C1	H6	125.416	C3	C4	H9	116.856
C3	C4	H11	112.095	C4	C2	C5	110.431
C4	C2	H7	125.416	C4	C3	H8	116.856
C4	C3	H10	112.095	C5	C1	H6	121.584
C5	C2	H7	121.584	H8	C3	H10	108.613
H9	C4	H11	108.613	H12	C5	H13	114.385

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

using model chemistry: BLYP/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	-0.040
2	C	-0.040
3	C	0.076
4	C	0.076
5	C	0.077
6	H	-0.051
7	H	-0.051
8	H	-0.012
9	H	-0.012
10	H	-0.006
11	H	-0.006
12	H	-0.011
13	H	-0.002

	x	y	z	Total
	-0.256	-0.086	0.000	0.270
CHELPG
AIM
ESP

	x	y	z
x	7.383	-0.403	0.000
y	-0.403	8.263	0.000
z	0.000	0.000	7.578

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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