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	hartrees
Energy at 0K	-195.369993
Energy at 298.15K	-195.379143
HF Energy	-195.369993
Nuclear repulsion energy	176.259207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3086	27.78
2	A'	3168	3067	9.56
3	A'	3101	3003	55.85
4	A'	3088	2990	26.27
5	A'	3037	2941	73.15
6	A'	1513	1465	0.85
7	A'	1489	1442	1.76
8	A'	1367	1324	1.21
9	A'	1242	1203	1.36
10	A'	1215	1176	0.07
11	A'	1132	1096	0.55
12	A'	1028	995	0.11
13	A'	982	951	3.36
14	A'	944	914	6.90
15	A'	905	876	0.66
16	A'	784	759	6.17
17	A'	776	752	2.32
18	A'	402	389	0.46
19	A"	3160	3059	29.82
20	A"	3082	2984	1.66
21	A"	3027	2931	56.03
22	A"	1489	1442	0.13
23	A"	1308	1266	5.35
24	A"	1264	1224	0.73
25	A"	1228	1189	0.01
26	A"	1123	1088	0.08
27	A"	1078	1044	2.59
28	A"	1057	1024	0.63
29	A"	995	964	4.16
30	A"	934	904	0.08
31	A"	805	779	13.36
32	A"	675	654	0.07
33	A"	259	250	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.539	0.762
C2	-0.246	-0.539	-0.762
C3	-0.246	0.992	0.781
C4	-0.246	0.992	-0.781
C5	0.942	-1.040	0.000
H6	-0.793	-1.177	1.445
H7	-0.793	-1.177	-1.445
H8	0.607	1.462	1.279
H9	0.607	1.462	-1.279
H10	-1.164	1.415	1.187
H11	-1.164	1.415	-1.187
H12	1.871	-0.476	0.000
H13	1.075	-2.116	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5246	1.5305	2.1738	1.4981	1.0826	2.3615	2.2350	2.9822	2.2006	2.9092	2.2506	2.1935
C2	1.5246		2.1738	1.5305	1.4981	2.3615	1.0826	2.9822	2.2350	2.9092	2.2006	2.2506	2.1935
C3	1.5305	2.1738		1.5628	2.4801	2.3327	3.1554	1.0931	2.2784	1.0901	2.2135	2.6914	3.4655
C4	2.1738	1.5305	1.5628		2.4801	3.1554	2.3327	2.2784	1.0931	2.2135	1.0901	2.6914	3.4655
C5	1.4981	1.4981	2.4801	2.4801		2.2619	2.2619	2.8297	2.8297	3.4464	3.4464	1.0867	1.0834
H6	1.0826	2.3615	2.3327	3.1554	2.2619		2.8891	2.9914	4.0418	2.6312	3.7127	3.1102	2.5408
H7	2.3615	1.0826	3.1554	2.3327	2.2619	2.8891		4.0418	2.9914	3.7127	2.6312	3.1102	2.5408
H8	2.2350	2.9822	1.0931	2.2784	2.8297	2.9914	4.0418		2.5571	1.7742	3.0365	2.6430	3.8276
H9	2.9822	2.2350	2.2784	1.0931	2.8297	4.0418	2.9914	2.5571		3.0365	1.7742	2.6430	3.8276
H10	2.2006	2.9092	1.0901	2.2135	3.4464	2.6312	3.7127	1.7742	3.0365		2.3748	3.7681	4.3463
H11	2.9092	2.2006	2.2135	1.0901	3.4464	3.7127	2.6312	3.0365	1.7742	2.3748		3.7681	4.3463
H12	2.2506	2.2506	2.6914	2.6914	1.0867	3.1102	3.1102	2.6430	2.6430	3.7681	3.7681		1.8230
H13	2.1935	2.1935	3.4655	3.4655	1.0834	2.5408	2.5408	3.8276	3.8276	4.3463	4.3463	1.8230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.715	C1	C2	C5	59.412
C1	C2	H7	129.066	C1	C3	C4	89.285
C1	C3	H8	115.825	C1	C3	H10	113.153
C1	C5	C2	61.177	C1	C5	H12	120.242
C1	C5	H13	115.419	C2	C1	C3	90.715
C2	C1	C5	59.412	C2	C1	H6	129.066
C2	C4	C3	89.285	C2	C4	H9	115.825
C2	C4	H11	113.153	C2	C5	H12	120.242
C2	C5	H13	115.419	C3	C1	C5	109.945
C3	C1	H6	125.561	C3	C4	H9	117.050
C3	C4	H11	111.866	C4	C2	C5	109.945
C4	C2	H7	125.561	C4	C3	H8	117.050
C4	C3	H10	111.866	C5	C1	H6	121.608
C5	C2	H7	121.608	H8	C3	H10	108.716
H9	C4	H11	108.716	H12	C5	H13	114.284

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.083
2	C	-0.083
3	C	-0.089
4	C	-0.089
5	C	-0.169
6	H	0.083
7	H	0.083
8	H	0.050
9	H	0.050
10	H	0.053
11	H	0.053
12	H	0.067
13	H	0.073

	x	y	z
x	7.608	-0.433	0.000
y	-0.433	8.475	0.000
z	0.000	0.000	7.952

<r²>	97.944
(<r²>)^1/2	9.897

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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