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	hartrees
Energy at 0K	-195.169070
Energy at 298.15K	-195.178070
Nuclear repulsion energy	174.302545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3097	31.18
2	A'	3101	3077	12.54
3	A'	3038	3014	58.28
4	A'	3023	3000	25.86
5	A'	2972	2949	69.27
6	A'	1481	1470	0.46
7	A'	1458	1447	0.80
8	A'	1328	1318	2.17
9	A'	1209	1199	0.62
10	A'	1184	1175	0.41
11	A'	1100	1092	0.35
12	A'	1002	995	0.01
13	A'	952	944	2.39
14	A'	907	900	6.18
15	A'	876	869	1.90
16	A'	765	759	1.36
17	A'	741	736	5.22
18	A'	402	399	0.56
19	A"	3093	3070	31.80
20	A"	3020	2997	1.56
21	A"	2964	2942	54.87
22	A"	1458	1447	0.08
23	A"	1272	1262	2.62
24	A"	1229	1220	0.68
25	A"	1192	1183	0.03
26	A"	1093	1084	0.01
27	A"	1045	1037	2.97
28	A"	1025	1017	0.00
29	A"	964	957	3.28
30	A"	909	902	0.04
31	A"	769	763	9.66
32	A"	661	656	0.02
33	A"	260	258	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.247	-0.541	0.774
C2	-0.247	-0.541	-0.774
C3	-0.247	1.004	0.789
C4	-0.247	1.004	-0.789
C5	0.948	-1.063	0.000
H6	-0.806	-1.179	1.462
H7	-0.806	-1.179	-1.462
H8	0.613	1.483	1.289
H9	0.613	1.483	-1.289
H10	-1.172	1.433	1.202
H11	-1.172	1.433	-1.202
H12	1.897	-0.512	0.000
H13	1.066	-2.150	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5477	1.5451	2.1978	1.5164	1.0929	2.3916	2.2584	3.0152	2.2214	2.9420	2.2792	2.2165
C2	1.5477		2.1978	1.5451	1.5164	2.3916	1.0929	3.0152	2.2584	2.9420	2.2214	2.2792	2.2165
C3	1.5451	2.1978		1.5785	2.5148	2.3525	3.1858	1.1038	2.2997	1.1003	2.2373	2.7416	3.5068
C4	2.1978	1.5451	1.5785		2.5148	3.1858	2.3525	2.2997	1.1038	2.2373	1.1003	2.7416	3.5068
C5	1.5164	1.5164	2.5148	2.5148		2.2865	2.2865	2.8736	2.8736	3.4885	3.4885	1.0973	1.0936
H6	1.0929	2.3916	2.3525	3.1858	2.2865		2.9240	3.0220	4.0832	2.6505	3.7490	3.1447	2.5659
H7	2.3916	1.0929	3.1858	2.3525	2.2865	2.9240		4.0832	3.0220	3.7490	2.6505	3.1447	2.5659
H8	2.2584	3.0152	1.1038	2.2997	2.8736	3.0220	4.0832		2.5785	1.7880	3.0654	2.7000	3.8819
H9	3.0152	2.2584	2.2997	1.1038	2.8736	4.0832	3.0220	2.5785		3.0654	1.7880	2.7000	3.8819
H10	2.2214	2.9420	1.1003	2.2373	3.4885	2.6505	3.7490	1.7880	3.0654		2.4042	3.8269	4.3923
H11	2.9420	2.2214	2.2373	1.1003	3.4885	3.7490	2.6505	3.0654	1.7880	2.4042		3.8269	4.3923
H12	2.2792	2.2792	2.7416	2.7416	1.0973	3.1447	3.1447	2.7000	2.7000	3.8269	3.8269		1.8373
H13	2.2165	2.2165	3.5068	3.5068	1.0936	2.5659	2.5659	3.8819	3.8819	4.3923	4.3923	1.8373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.571	C1	C2	C5	59.314
C1	C2	H7	129.025	C1	C3	C4	89.429
C1	C3	H8	115.996	C1	C3	H10	113.151
C1	C5	C2	61.373	C1	C5	H12	120.545
C1	C5	H13	115.298	C2	C1	C3	90.571
C2	C1	C5	59.314	C2	C1	H6	129.025
C2	C4	C3	89.429	C2	C4	H9	115.996
C2	C4	H11	113.151	C2	C5	H12	120.545
C2	C5	H13	115.298	C3	C1	C5	110.459
C3	C1	H6	125.323	C3	C4	H9	116.935
C3	C4	H11	112.038	C4	C2	C5	110.459
C4	C2	H7	125.323	C4	C3	H8	116.935
C4	C3	H10	112.038	C5	C1	H6	121.551
C5	C2	H7	121.551	H8	C3	H10	108.435
H9	C4	H11	108.435	H12	C5	H13	113.979

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

using model chemistry: BLYP/6-31G**

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	-0.055
2	C	-0.055
3	C	-0.156
4	C	-0.156
5	C	-0.188
6	H	0.062
7	H	0.062
8	H	0.075
9	H	0.075
10	H	0.083
11	H	0.083
12	H	0.079
13	H	0.087

	x	y	z	Total
	-0.248	-0.071	0.000	0.258
CHELPG
AIM
ESP

<r²>	99.710
(<r²>)^1/2	9.985

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

using model chemistry: BLYP/6-31G**

States and conformations

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