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	hartrees
Energy at 0K	-195.352212
Energy at 298.15K	-195.361389
HF Energy	-195.352212
Nuclear repulsion energy	176.174424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3081	26.47
2	A'	3168	3065	6.17
3	A'	3100	3000	49.19
4	A'	3088	2987	25.03
5	A'	3038	2939	69.35
6	A'	1510	1461	1.19
7	A'	1488	1439	2.32
8	A'	1363	1319	1.08
9	A'	1240	1200	1.66
10	A'	1214	1175	0.03
11	A'	1130	1093	0.70
12	A'	1028	995	0.05
13	A'	979	948	3.58
14	A'	935	905	6.56
15	A'	900	871	0.64
16	A'	784	759	1.16
17	A'	768	743	7.73
18	A'	417	404	0.41
19	A"	3161	3058	24.79
20	A"	3082	2982	1.95
21	A"	3029	2931	51.82
22	A"	1485	1437	0.58
23	A"	1304	1261	6.30
24	A"	1268	1227	0.93
25	A"	1226	1186	0.01
26	A"	1127	1090	0.05
27	A"	1082	1047	2.33
28	A"	1058	1024	1.73
29	A"	989	957	4.33
30	A"	935	905	0.03
31	A"	791	765	14.47
32	A"	687	665	0.03
33	A"	271	262	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.245	-0.537	0.763
C2	-0.245	-0.537	-0.763
C3	-0.245	0.995	0.782
C4	-0.245	0.995	-0.782
C5	0.939	-1.050	0.000
H6	-0.796	-1.171	1.443
H7	-0.796	-1.171	-1.443
H8	0.607	1.464	1.278
H9	0.607	1.464	-1.278
H10	-1.161	1.418	1.189
H11	-1.161	1.418	-1.189
H12	1.871	-0.495	0.000
H13	1.063	-2.124	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5254	1.5317	2.1752	1.4984	1.0807	2.3600	2.2346	2.9820	2.2010	2.9108	2.2497	2.1938
C2	1.5254		2.1752	1.5317	1.4984	2.3600	1.0807	2.9820	2.2346	2.9108	2.2010	2.2497	2.1938
C3	1.5317	2.1752		1.5638	2.4882	2.3302	3.1531	1.0914	2.2777	1.0884	2.2145	2.7033	3.4714
C4	2.1752	1.5317	1.5638		2.4882	3.1531	2.3302	2.2777	1.0914	2.2145	1.0884	2.7033	3.4714
C5	1.4984	1.4984	2.4882	2.4882		2.2595	2.2595	2.8391	2.8391	3.4516	3.4516	1.0850	1.0819
H6	1.0807	2.3600	2.3302	3.1531	2.2595		2.8854	2.9893	4.0386	2.6270	3.7100	3.1069	2.5392
H7	2.3600	1.0807	3.1531	2.3302	2.2595	2.8854		4.0386	2.9893	3.7100	2.6270	3.1069	2.5392
H8	2.2346	2.9820	1.0914	2.2777	2.8391	2.9893	4.0386		2.5559	1.7704	3.0354	2.6587	3.8362
H9	2.9820	2.2346	2.2777	1.0914	2.8391	4.0386	2.9893	2.5559		3.0354	1.7704	2.6587	3.8362
H10	2.2010	2.9108	1.0884	2.2145	3.4516	2.6270	3.7100	1.7704	3.0354		2.3785	3.7774	4.3488
H11	2.9108	2.2010	2.2145	1.0884	3.4516	3.7100	2.6270	3.0354	1.7704	2.3785		3.7774	4.3488
H12	2.2497	2.2497	2.7033	2.7033	1.0850	3.1069	3.1069	2.6587	2.6587	3.7774	3.7774		1.8188
H13	2.1938	2.1938	3.4714	3.4714	1.0819	2.5392	2.5392	3.8362	3.8362	4.3488	4.3488	1.8188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.718	C1	C2	C5	59.402
C1	C2	H7	128.990	C1	C3	C4	89.282
C1	C3	H8	115.816	C1	C3	H10	113.202
C1	C5	C2	61.195	C1	C5	H12	120.258
C1	C5	H13	115.519	C2	C1	C3	90.718
C2	C1	C5	59.402	C2	C1	H6	128.990
C2	C4	C3	89.282	C2	C4	H9	115.816
C2	C4	H11	113.202	C2	C5	H12	120.258
C2	C5	H13	115.519	C3	C1	C5	110.396
C3	C1	H6	125.351	C3	C4	H9	117.032
C3	C4	H11	111.978	C4	C2	C5	110.396
C4	C2	H7	125.351	C4	C3	H8	117.032
C4	C3	H10	111.978	C5	C1	H6	121.495
C5	C2	H7	121.495	H8	C3	H10	108.615
H9	C4	H11	108.615	H12	C5	H13	114.136

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

using model chemistry: B3LYPultrafine/aug-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	-0.272
2	C	-0.272
3	C	-0.389
4	C	-0.389
5	C	-0.730
6	H	0.445
7	H	0.445
8	H	0.184
9	H	0.184
10	H	0.178
11	H	0.178
12	H	0.216
13	H	0.222

	x	y	z	Total
	-0.254	-0.076	0.000	0.265
CHELPG
AIM
ESP

	x	y	z
x	7.962	-0.434	0.000
y	-0.434	8.825	0.000
z	0.000	0.000	8.414

<r²>	98.361
(<r²>)^1/2	9.918

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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