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	hartrees
Energy at 0K	-195.281655
Energy at 298.15K	-195.290841
Nuclear repulsion energy	176.613711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3079	22.69
2	A'	3183	3061	7.06
3	A'	3117	2997	45.01
4	A'	3101	2982	23.14
5	A'	3052	2934	64.23
6	A'	1502	1444	1.49
7	A'	1480	1423	2.94
8	A'	1371	1318	0.59
9	A'	1244	1196	1.94
10	A'	1215	1168	0.05
11	A'	1134	1090	0.58
12	A'	1034	994	0.23
13	A'	990	952	3.00
14	A'	949	913	7.27
15	A'	912	877	0.61
16	A'	785	755	2.72
17	A'	782	752	6.71
18	A'	414	398	0.56
19	A"	3175	3053	23.87
20	A"	3099	2980	1.12
21	A"	3043	2926	50.11
22	A"	1475	1418	0.68
23	A"	1308	1257	6.48
24	A"	1261	1213	1.19
25	A"	1223	1176	0.02
26	A"	1124	1080	0.07
27	A"	1080	1038	2.69
28	A"	1056	1016	1.04
29	A"	999	961	4.40
30	A"	935	899	0.13
31	A"	807	776	15.39
32	A"	684	658	0.10
33	A"	267	257	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.244	-0.536	0.762
C2	-0.244	-0.536	-0.762
C3	-0.244	0.990	0.778
C4	-0.244	0.990	-0.778
C5	0.938	-1.042	0.000
H6	-0.794	-1.174	1.442
H7	-0.794	-1.174	-1.442
H8	0.606	1.461	1.277
H9	0.606	1.461	-1.277
H10	-1.162	1.414	1.184
H11	-1.162	1.414	-1.184
H12	1.869	-0.481	0.000
H13	1.064	-2.118	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5248	1.5257	2.1682	1.4952	1.0819	2.3596	2.2308	2.9781	2.1957	2.9037	2.2469	2.1896
C2	1.5248		2.1682	1.5257	1.4952	2.3596	1.0819	2.9781	2.2308	2.9037	2.1957	2.2469	2.1896
C3	1.5257	2.1682		1.5566	2.4762	2.3286	3.1482	1.0928	2.2734	1.0895	2.2074	2.6896	3.4601
C4	2.1682	1.5257	1.5566		2.4762	3.1482	2.3286	2.2734	1.0928	2.2074	1.0895	2.6896	3.4601
C5	1.4952	1.4952	2.4762	2.4762		2.2576	2.2576	2.8294	2.8294	3.4415	3.4415	1.0864	1.0830
H6	1.0819	2.3596	2.3286	3.1482	2.2576		2.8837	2.9885	4.0365	2.6260	3.7046	3.1062	2.5342
H7	2.3596	1.0819	3.1482	2.3286	2.2576	2.8837		4.0365	2.9885	3.7046	2.6260	3.1062	2.5342
H8	2.2308	2.9781	1.0928	2.2734	2.8294	2.9885	4.0365		2.5530	1.7718	3.0305	2.6449	3.8271
H9	2.9781	2.2308	2.2734	1.0928	2.8294	4.0365	2.9885	2.5530		3.0305	1.7718	2.6449	3.8271
H10	2.1957	2.9037	1.0895	2.2074	3.4415	2.6260	3.7046	1.7718	3.0305		2.3676	3.7655	4.3391
H11	2.9037	2.1957	2.2074	1.0895	3.4415	3.7046	2.6260	3.0305	1.7718	2.3676		3.7655	4.3391
H12	2.2469	2.2469	2.6896	2.6896	1.0864	3.1062	3.1062	2.6449	2.6449	3.7655	3.7655		1.8236
H13	2.1896	2.1896	3.4601	3.4601	1.0830	2.5342	2.5342	3.8271	3.8271	4.3391	4.3391	1.8236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.597	C1	C2	C5	59.342
C1	C2	H7	128.903	C1	C3	C4	89.403
C1	C3	H8	115.861	C1	C3	H10	113.141
C1	C5	C2	61.317	C1	C5	H12	120.171
C1	C5	H13	115.342	C2	C1	C3	90.597
C2	C1	C5	59.342	C2	C1	H6	128.903
C2	C4	C3	89.403	C2	C4	H9	115.861
C2	C4	H11	113.141	C2	C5	H12	120.171
C2	C5	H13	115.342	C3	C1	C5	110.109
C3	C1	H6	125.650	C3	C4	H9	117.123
C3	C4	H11	111.851	C4	C2	C5	110.109
C4	C2	H7	125.650	C4	C3	H8	117.123
C4	C3	H10	111.851	C5	C1	H6	121.504
C5	C2	H7	121.504	H8	C3	H10	108.565
H9	C4	H11	108.565	H12	C5	H13	114.411

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

using model chemistry: B3PW91/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	-0.093
2	C	-0.093
3	C	-0.148
4	C	-0.148
5	C	-0.223
6	H	0.101
7	H	0.101
8	H	0.077
9	H	0.077
10	H	0.081
11	H	0.081
12	H	0.091
13	H	0.097

<r²>	97.607
(<r²>)^1/2	9.880

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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