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	hartrees
Energy at 0K	-193.950419
Energy at 298.15K	-193.959899
Nuclear repulsion energy	176.963735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3342	3026	40.29
2	A'	3327	3012	2.03
3	A'	3251	2944	82.59
4	A'	3245	2938	14.82
5	A'	3193	2891	70.44
6	A'	1635	1481	0.69
7	A'	1617	1464	1.05
8	A'	1483	1343	1.78
9	A'	1372	1243	0.89
10	A'	1309	1186	0.25
11	A'	1224	1108	0.47
12	A'	1113	1008	0.17
13	A'	1048	949	3.46
14	A'	1033	935	6.09
15	A'	975	883	0.13
16	A'	846	766	8.26
17	A'	843	763	0.91
18	A'	447	405	0.40
19	A"	3320	3007	30.24
20	A"	3229	2924	1.17
21	A"	3180	2880	61.91
22	A"	1605	1453	0.01
23	A"	1436	1300	2.90
24	A"	1379	1249	0.30
25	A"	1328	1203	0.02
26	A"	1228	1112	0.04
27	A"	1204	1090	1.56
28	A"	1170	1059	0.36
29	A"	1063	962	3.81
30	A"	1014	918	0.00
31	A"	851	771	15.34
32	A"	747	676	0.02
33	A"	290	262	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.538	0.757
C2	-0.246	-0.538	-0.757
C3	-0.246	0.990	0.779
C4	-0.246	0.990	-0.779
C5	0.941	-1.037	0.000
H6	-0.787	-1.171	1.436
H7	-0.787	-1.171	-1.436
H8	0.600	1.458	1.273
H9	0.600	1.458	-1.273
H10	-1.158	1.410	1.185
H11	-1.158	1.410	-1.185
H12	1.865	-0.479	0.000
H13	1.074	-2.106	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5134	1.5281	2.1665	1.4933	1.0744	2.3455	2.2289	2.9700	2.1933	2.8978	2.2426	2.1841
C2	1.5134		2.1665	1.5281	1.4933	2.3455	1.0744	2.9700	2.2289	2.8978	2.1933	2.2426	2.1841
C3	1.5281	2.1665		1.5584	2.4747	2.3220	3.1413	1.0858	2.2686	1.0833	2.2062	2.6865	3.4538
C4	2.1665	1.5281	1.5584		2.4747	3.1413	2.3220	2.2686	1.0858	2.2062	1.0833	2.6865	3.4538
C5	1.4933	1.4933	2.4747	2.4747		2.2507	2.2507	2.8220	2.8220	3.4349	3.4349	1.0792	1.0764
H6	1.0744	2.3455	2.3220	3.1413	2.2507		2.8724	2.9768	4.0217	2.6190	3.6969	3.0936	2.5296
H7	2.3455	1.0744	3.1413	2.3220	2.2507	2.8724		4.0217	2.9768	3.6969	2.6190	3.0936	2.5296
H8	2.2289	2.9700	1.0858	2.2686	2.8220	2.9768	4.0217		2.5460	1.7613	3.0227	2.6403	3.8136
H9	2.9700	2.2289	2.2686	1.0858	2.8220	4.0217	2.9768	2.5460		3.0227	1.7613	2.6403	3.8136
H10	2.1933	2.8978	1.0833	2.2062	3.4349	2.6190	3.6969	1.7613	3.0227		2.3701	3.7560	4.3293
H11	2.8978	2.1933	2.2062	1.0833	3.4349	3.6969	2.6190	3.0227	1.7613	2.3701		3.7560	4.3293
H12	2.2426	2.2426	2.6865	2.6865	1.0792	3.0936	3.0936	2.6403	2.6403	3.7560	3.7560		1.8084
H13	2.1841	2.1841	3.4538	3.4538	1.0764	2.5296	2.5296	3.8136	3.8136	4.3293	4.3293	1.8084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.844	C1	C2	C5	59.554
C1	C2	H7	129.228	C1	C3	C4	89.156
C1	C3	H8	115.978	C1	C3	H10	113.154
C1	C5	C2	60.892	C1	C5	H12	120.474
C1	C5	H13	115.455	C2	C1	C3	90.844
C2	C1	C5	59.554	C2	C1	H6	129.228
C2	C4	C3	89.156	C2	C4	H9	115.978
C2	C4	H11	113.154	C2	C5	H12	120.474
C2	C5	H13	115.455	C3	C1	C5	109.976
C3	C1	H6	125.396	C3	C4	H9	117.050
C3	C4	H11	112.002	C4	C2	C5	109.976
C4	C2	H7	125.396	C4	C3	H8	117.050
C4	C3	H10	112.002	C5	C1	H6	121.598
C5	C2	H7	121.598	H8	C3	H10	108.578
H9	C4	H11	108.578	H12	C5	H13	114.062

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

using model chemistry: HF/6-31G(2df,p)

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	-0.115
2	C	-0.115
3	C	-0.251
4	C	-0.251
5	C	-0.303
6	H	0.129
7	H	0.129
8	H	0.121
9	H	0.121
10	H	0.130
11	H	0.130
12	H	0.133
13	H	0.141

	x	y	z	Total
	-0.233	-0.080	0.000	0.246
CHELPG
AIM
ESP

	x	y	z
x	6.703	-0.412	0.000
y	-0.412	7.338	0.000
z	0.000	0.000	6.901

<r²>	97.309
(<r²>)^1/2	9.865

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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