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	hartrees
Energy at 0K	-195.147764
Energy at 298.15K	-195.156835
HF Energy	-195.147764
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3088	36.91
2	A'	3129	3068	14.73
3	A'	3069	3009	65.31
4	A'	3050	2990	30.06
5	A'	3000	2941	76.66
6	A'	1506	1477	0.62
7	A'	1482	1453	1.08
8	A'	1357	1330	1.54
9	A'	1230	1206	0.95
10	A'	1205	1181	0.30
11	A'	1122	1100	0.37
12	A'	1021	1001	0.02
13	A'	971	952	2.01
14	A'	930	912	7.92
15	A'	900	882	1.59
16	A'	779	764	0.60
17	A'	772	757	6.95
18	A'	411	403	0.69
19	A"	3121	3060	38.34
20	A"	3050	2990	1.40
21	A"	2991	2932	61.93
22	A"	1481	1452	0.02
23	A"	1295	1269	3.87
24	A"	1245	1221	1.02
25	A"	1210	1186	0.08
26	A"	1113	1091	0.02
27	A"	1061	1040	3.00
28	A"	1036	1016	0.00
29	A"	985	966	4.42
30	A"	925	907	0.14
31	A"	793	777	11.39
32	A"	669	656	0.14
33	A"	263	257	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.539	0.766
C2	-0.246	-0.539	-0.766
C3	-0.246	0.997	0.785
C4	-0.246	0.997	-0.785
C5	0.944	-1.052	0.000
H6	-0.804	-1.179	1.451
H7	-0.804	-1.179	-1.451
H8	0.615	1.471	1.283
H9	0.615	1.471	-1.283
H10	-1.170	1.424	1.197
H11	-1.170	1.424	-1.197
H12	1.886	-0.493	0.000
H13	1.068	-2.136	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5325	1.5362	2.1829	1.5048	1.0909	2.3741	2.2467	2.9967	2.2118	2.9259	2.2654	2.2054
C2	1.5325		2.1829	1.5362	1.5048	2.3741	1.0909	2.9967	2.2467	2.9259	2.2118	2.2654	2.2054
C3	1.5362	2.1829		1.5694	2.4956	2.3432	3.1692	1.1015	2.2892	1.0980	2.2277	2.7163	3.4869
C4	2.1829	1.5362	1.5694		2.4956	3.1692	2.3432	2.2892	1.1015	2.2277	1.0980	2.7163	3.4869
C5	1.5048	1.5048	2.4956	2.4956		2.2750	2.2750	2.8494	2.8494	3.4680	3.4680	1.0955	1.0914
H6	1.0909	2.3741	2.3432	3.1692	2.2750		2.9014	3.0107	4.0631	2.6405	3.7307	3.1323	2.5547
H7	2.3741	1.0909	3.1692	2.3432	2.2750	2.9014		4.0631	3.0107	3.7307	2.6405	3.1323	2.5547
H8	2.2467	2.9967	1.1015	2.2892	2.8494	3.0107	4.0631		2.5659	1.7871	3.0555	2.6679	3.8553
H9	2.9967	2.2467	2.2892	1.1015	2.8494	4.0631	3.0107	2.5659		3.0555	1.7871	2.6679	3.8553
H10	2.2118	2.9259	1.0980	2.2277	3.4680	2.6405	3.7307	1.7871	3.0555		2.3939	3.8001	4.3719
H11	2.9259	2.2118	2.2277	1.0980	3.4680	3.7307	2.6405	3.0555	1.7871	2.3939		3.8001	4.3719
H12	2.2654	2.2654	2.7163	2.7163	1.0955	3.1323	3.1323	2.6679	2.6679	3.8001	3.8001		1.8355
H13	2.2054	2.2054	3.4869	3.4869	1.0914	2.5547	2.5547	3.8553	3.8553	4.3719	4.3719	1.8355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.752	C1	C2	C5	59.442
C1	C2	H7	128.958	C1	C3	C4	89.248
C1	C3	H8	115.814	C1	C3	H10	113.205
C1	C5	C2	61.115	C1	C5	H12	120.371
C1	C5	H13	115.471	C2	C1	C3	90.752
C2	C1	C5	59.442	C2	C1	H6	128.958
C2	C4	C3	89.248	C2	C4	H9	115.814
C2	C4	H11	113.205	C2	C5	H12	120.371
C2	C5	H13	115.471	C3	C1	C5	110.361
C3	C1	H6	125.312	C3	C4	H9	116.967
C3	C4	H11	112.030	C4	C2	C5	110.361
C4	C2	H7	125.312	C4	C3	H8	116.967
C4	C3	H10	112.030	C5	C1	H6	121.557
C5	C2	H7	121.557	H8	C3	H10	108.651
H9	C4	H11	108.651	H12	C5	H13	114.084

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

using model chemistry: B97D3/6-31G*

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	-0.120
2	C	-0.120
3	C	-0.284
4	C	-0.284
5	C	-0.324
6	H	0.136
7	H	0.136
8	H	0.137
9	H	0.137
10	H	0.146
11	H	0.146
12	H	0.144
13	H	0.152

	x	y	z	Total
	-0.266	-0.086	0.000	0.279
CHELPG
AIM
ESP

	x	y	z
x	6.881	-0.385	0.000
y	-0.385	7.636	0.000
z	0.000	0.000	6.981

<r²>	98.525
(<r²>)^1/2	9.926

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

using model chemistry: B97D3/6-31G*

States and conformations

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