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	hartrees
Energy at 0K	-195.172348
Energy at 298.15K	-195.181356
Nuclear repulsion energy	174.411523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3099	32.54
2	A'	3098	3081	8.57
3	A'	3031	3014	53.82
4	A'	3018	3001	24.99
5	A'	2966	2950	67.15
6	A'	1466	1458	0.54
7	A'	1442	1434	0.73
8	A'	1318	1310	2.14
9	A'	1199	1192	0.50
10	A'	1180	1173	0.31
11	A'	1097	1091	0.48
12	A'	998	992	0.03
13	A'	951	946	2.25
14	A'	906	901	5.51
15	A'	874	869	1.39
16	A'	760	756	1.05
17	A'	742	738	4.75
18	A'	401	399	0.47
19	A"	3091	3074	30.55
20	A"	3012	2996	1.81
21	A"	2958	2942	52.31
22	A"	1444	1436	0.05
23	A"	1263	1256	2.40
24	A"	1223	1216	0.28
25	A"	1189	1183	0.02
26	A"	1090	1084	0.00
27	A"	1045	1039	2.67
28	A"	1024	1018	0.00
29	A"	963	957	2.60
30	A"	908	903	0.05
31	A"	769	765	8.69
32	A"	664	660	0.00
33	A"	262	260	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.247	-0.542	0.773
C2	-0.247	-0.542	-0.773
C3	-0.247	1.003	0.790
C4	-0.247	1.003	-0.790
C5	0.949	-1.059	0.000
H6	-0.802	-1.181	1.461
H7	-0.802	-1.181	-1.461
H8	0.612	1.480	1.289
H9	0.612	1.480	-1.289
H10	-1.172	1.433	1.202
H11	-1.172	1.433	-1.202
H12	1.893	-0.502	0.000
H13	1.073	-2.144	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5468	1.5452	2.1979	1.5152	1.0904	2.3895	2.2571	3.0138	2.2218	2.9417	2.2760	2.2152
C2	1.5468		2.1979	1.5452	1.5152	2.3895	1.0904	3.0138	2.2571	2.9417	2.2218	2.2760	2.2152
C3	1.5452	2.1979		1.5794	2.5111	2.3510	3.1849	1.1026	2.2997	1.0992	2.2370	2.7332	3.5030
C4	2.1979	1.5452	1.5794		2.5111	3.1849	2.3510	2.2997	1.1026	2.2370	1.0992	2.7332	3.5030
C5	1.5152	1.5152	2.5111	2.5111		2.2839	2.2839	2.8675	2.8675	3.4852	3.4852	1.0958	1.0923
H6	1.0904	2.3895	2.3510	3.1849	2.2839		2.9226	3.0183	4.0800	2.6518	3.7491	3.1398	2.5650
H7	2.3895	1.0904	3.1849	2.3510	2.2839	2.9226		4.0800	3.0183	3.7491	2.6518	3.1398	2.5650
H8	2.2571	3.0138	1.1026	2.2997	2.8675	3.0183	4.0800		2.5786	1.7863	3.0640	2.6897	3.8744
H9	3.0138	2.2571	2.2997	1.1026	2.8675	4.0800	3.0183	2.5786		3.0640	1.7863	2.6897	3.8744
H10	2.2218	2.9417	1.0992	2.2370	3.4852	2.6518	3.7491	1.7863	3.0640		2.4034	3.8182	4.3901
H11	2.9417	2.2218	2.2370	1.0992	3.4852	3.7491	2.6518	3.0640	1.7863	2.4034		3.8182	4.3901
H12	2.2760	2.2760	2.7332	2.7332	1.0958	3.1398	3.1398	2.6897	2.6897	3.8182	3.8182		1.8350
H13	2.2152	2.2152	3.5030	3.5030	1.0923	2.5650	2.5650	3.8744	3.8744	4.3901	4.3901	1.8350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.605	C1	C2	C5	59.309
C1	C2	H7	129.118	C1	C3	C4	89.395
C1	C3	H8	115.950	C1	C3	H10	113.239
C1	C5	C2	61.382	C1	C5	H12	120.460
C1	C5	H13	115.368	C2	C1	C3	90.605
C2	C1	C5	59.309	C2	C1	H6	129.118
C2	C4	C3	89.395	C2	C4	H9	115.950
C2	C4	H11	113.239	C2	C5	H12	120.460
C2	C5	H13	115.368	C3	C1	C5	110.268
C3	C1	H6	125.377	C3	C4	H9	116.944
C3	C4	H11	112.012	C4	C2	C5	110.268
C4	C2	H7	125.377	C4	C3	H8	116.944
C4	C3	H10	112.012	C5	C1	H6	121.602
C5	C2	H7	121.602	H8	C3	H10	108.442
H9	C4	H11	108.442	H12	C5	H13	113.996

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

using model chemistry: BLYP/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	0.004
2	C	0.004
3	C	-0.189
4	C	-0.189
5	C	-0.232
6	H	0.058
7	H	0.058
8	H	0.075
9	H	0.075
10	H	0.083
11	H	0.083
12	H	0.082
13	H	0.088

	x	y	z	Total
	-0.238	-0.088	0.000	0.254
CHELPG
AIM
ESP

	x	y	z
x	7.113	-0.428	0.000
y	-0.428	7.951	0.000
z	0.000	0.000	7.296

<r²>	99.606
(<r²>)^1/2	9.980

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

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

States and conformations

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