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	hartrees
Energy at 0K	-194.208890
Energy at 298.15K	-194.218069
Nuclear repulsion energy	174.323185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3126	21.28
2	A'	3220	3107	1.96
3	A'	3147	3037	40.92
4	A'	3135	3025	13.06
5	A'	3085	2976	42.23
6	A'	1549	1495	1.91
7	A'	1522	1469	3.97
8	A'	1350	1302	0.26
9	A'	1242	1198	3.56
10	A'	1222	1180	0.35
11	A'	1126	1086	1.32
12	A'	1040	1003	0.09
13	A'	972	938	5.30
14	A'	948	915	6.50
15	A'	892	861	1.46
16	A'	780	753	2.21
17	A'	751	724	7.80
18	A'	430	415	1.07
19	A"	3222	3109	14.69
20	A"	3127	3018	0.04
21	A"	3075	2967	38.80
22	A"	1529	1476	0.83
23	A"	1302	1256	10.09
24	A"	1289	1244	0.28
25	A"	1245	1202	0.64
26	A"	1141	1101	2.29
27	A"	1108	1069	4.87
28	A"	1078	1040	2.79
29	A"	988	953	3.69
30	A"	941	908	0.13
31	A"	782	755	15.00
32	A"	705	681	0.14
33	A"	271	261	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.252	-0.551	0.779
C2	-0.252	-0.551	-0.779
C3	-0.252	1.000	0.795
C4	-0.252	1.000	-0.795
C5	0.962	-1.037	0.000
H6	-0.793	-1.186	1.465
H7	-0.793	-1.186	-1.465
H8	0.613	1.461	1.280
H9	0.613	1.461	-1.280
H10	-1.176	1.423	1.195
H11	-1.176	1.423	-1.195
H12	1.873	-0.445	0.000
H13	1.114	-2.112	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5583	1.5507	2.2095	1.5224	1.0802	2.3946	2.2466	3.0062	2.2185	2.9403	2.2662	2.2157
C2	1.5583		2.2095	1.5507	1.5224	2.3946	1.0802	3.0062	2.2466	2.9403	2.2185	2.2662	2.2157
C3	1.5507	2.2095		1.5898	2.5007	2.3492	3.1904	1.0937	2.2950	1.0922	2.2342	2.6900	3.4897
C4	2.2095	1.5507	1.5898		2.5007	3.1904	2.3492	2.2950	1.0937	2.2342	1.0922	2.6900	3.4897
C5	1.5224	1.5224	2.5007	2.5007		2.2914	2.2914	2.8285	2.8285	3.4712	3.4712	1.0865	1.0855
H6	1.0802	2.3946	2.3492	3.1904	2.2914		2.9309	3.0028	4.0646	2.6504	3.7454	3.1314	2.5772
H7	2.3946	1.0802	3.1904	2.3492	2.2914	2.9309		4.0646	3.0028	3.7454	2.6504	3.1314	2.5772
H8	2.2466	3.0062	1.0937	2.2950	2.8285	3.0028	4.0646		2.5604	1.7915	3.0541	2.6193	3.8280
H9	3.0062	2.2466	2.2950	1.0937	2.8285	4.0646	3.0028	2.5604		3.0541	1.7915	2.6193	3.8280
H10	2.2185	2.9403	1.0922	2.2342	3.4712	2.6504	3.7454	1.7915	3.0541		2.3894	3.7703	4.3777
H11	2.9403	2.2185	2.2342	1.0922	3.4712	3.7454	2.6504	3.0541	1.7915	2.3894		3.7703	4.3777
H12	2.2662	2.2662	2.6900	2.6900	1.0865	3.1314	3.1314	2.6193	2.6193	3.7703	3.7703		1.8313
H13	2.2157	2.2157	3.4897	3.4897	1.0855	2.5772	2.5772	3.8280	3.8280	4.3777	4.3777	1.8313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.582	C1	C2	C5	59.216
C1	C2	H7	129.446	C1	C3	C4	89.418
C1	C3	H8	115.236	C1	C3	H10	113.013
C1	C5	C2	61.569	C1	C5	H12	119.673
C1	C5	H13	115.323	C2	C1	C3	90.582
C2	C1	C5	59.216	C2	C1	H6	129.446
C2	C4	C3	89.418	C2	C4	H9	115.236
C2	C4	H11	113.013	C2	C5	H12	119.673
C2	C5	H13	115.323	C3	C1	C5	108.923
C3	C1	H6	125.547	C3	C4	H9	116.341
C3	C4	H11	111.472	C4	C2	C5	108.923
C4	C2	H7	125.547	C4	C3	H8	116.341
C4	C3	H10	111.472	C5	C1	H6	122.480
C5	C2	H7	122.480	H8	C3	H10	110.077
H9	C4	H11	110.077	H12	C5	H13	114.954

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.240	-0.044
2	C	-0.240	-0.044
3	C	-0.337	-0.211
4	C	-0.337	-0.211
5	C	-0.340	-0.479
6	H	0.171	0.103
7	H	0.171	0.103
8	H	0.185	0.103
9	H	0.185	0.103
10	H	0.195	0.100
11	H	0.195	0.100
12	H	0.189	0.187
13	H	0.202	0.190

	x	y	z	Total
	-0.241	-0.089	0.000	0.257
CHELPG
AIM
ESP	-0.204	-0.099	0.000	0.226

	x	y	z
x	7.227	0.004	0.074
y	0.004	6.539	0.003
z	0.074	0.003	6.178

<r²>	99.411
(<r²>)^1/2	9.970

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

using model chemistry: B3LYP/3-21G

States and conformations

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