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	hartrees
Energy at 0K	-195.009340
Energy at 298.15K	-195.018361
Nuclear repulsion energy	175.094586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3098	24.25
2	A'	3122	3077	11.92
3	A'	3061	3017	47.37
4	A'	3043	2999	23.07
5	A'	2992	2949	62.65
6	A'	1485	1464	0.86
7	A'	1461	1440	2.00
8	A'	1347	1327	0.90
9	A'	1219	1201	1.24
10	A'	1193	1176	0.24
11	A'	1113	1097	0.35
12	A'	1014	1000	0.17
13	A'	972	958	2.04
14	A'	928	915	7.14
15	A'	894	881	2.82
16	A'	772	761	0.53
17	A'	763	752	7.58
18	A'	402	396	0.79
19	A"	3114	3069	28.14
20	A"	3043	3000	0.98
21	A"	2984	2941	50.13
22	A"	1459	1438	0.05
23	A"	1282	1263	4.82
24	A"	1228	1211	1.36
25	A"	1197	1180	0.10
26	A"	1097	1082	0.04
27	A"	1049	1034	3.55
28	A"	1022	1008	0.00
29	A"	981	967	4.17
30	A"	914	901	0.26
31	A"	793	782	12.19
32	A"	657	648	0.17
33	A"	258	254	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.539	0.770
C2	-0.246	-0.539	-0.770
C3	-0.246	0.997	0.784
C4	-0.246	0.997	-0.784
C5	0.945	-1.052	0.000
H6	-0.805	-1.181	1.458
H7	-0.805	-1.181	-1.458
H8	0.616	1.475	1.286
H9	0.616	1.475	-1.286
H10	-1.173	1.427	1.196
H11	-1.173	1.427	-1.196
H12	1.891	-0.491	0.000
H13	1.070	-2.140	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5390	1.5357	2.1842	1.5080	1.0948	2.3844	2.2498	3.0032	2.2147	2.9304	2.2715	2.2109
C2	1.5390		2.1842	1.5357	1.5080	2.3844	1.0948	3.0032	2.2498	2.9304	2.2147	2.2715	2.2109
C3	1.5357	2.1842		1.5675	2.4961	2.3474	3.1749	1.1056	2.2920	1.1020	2.2282	2.7191	3.4909
C4	2.1842	1.5357	1.5675		2.4961	3.1749	2.3474	2.2920	1.1056	2.2282	1.1020	2.7191	3.4909
C5	1.5080	1.5080	2.4961	2.4961		2.2811	2.2811	2.8538	2.8538	3.4730	3.4730	1.0994	1.0953
H6	1.0948	2.3844	2.3474	3.1749	2.2811		2.9153	3.0165	4.0738	2.6469	3.7391	3.1411	2.5610
H7	2.3844	1.0948	3.1749	2.3474	2.2811	2.9153		4.0738	3.0165	3.7391	2.6469	3.1411	2.5610
H8	2.2498	3.0032	1.1056	2.2920	2.8538	3.0165	4.0738		2.5715	1.7914	3.0597	2.6725	3.8632
H9	3.0032	2.2498	2.2920	1.1056	2.8538	4.0738	3.0165	2.5715		3.0597	1.7914	2.6725	3.8632
H10	2.2147	2.9304	1.1020	2.2282	3.4730	2.6469	3.7391	1.7914	3.0597		2.3926	3.8073	4.3800
H11	2.9304	2.2147	2.2282	1.1020	3.4730	3.7391	2.6469	3.0597	1.7914	2.3926		3.8073	4.3800
H12	2.2715	2.2715	2.7191	2.7191	1.0994	3.1411	3.1411	2.6725	2.6725	3.8073	3.8073		1.8420
H13	2.2109	2.2109	3.4909	3.4909	1.0953	2.5610	2.5610	3.8632	3.8632	4.3800	4.3800	1.8420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.531	C1	C2	C5	59.318
C1	C2	H7	128.943	C1	C3	C4	89.469
C1	C3	H8	115.858	C1	C3	H10	113.181
C1	C5	C2	61.364	C1	C5	H12	120.381
C1	C5	H13	115.350	C2	C1	C3	90.531
C2	C1	C5	59.318	C2	C1	H6	128.943
C2	C4	C3	89.469	C2	C4	H9	115.858
C2	C4	H11	113.181	C2	C5	H12	120.381
C2	C5	H13	115.350	C3	C1	C5	110.183
C3	C1	H6	125.522	C3	C4	H9	117.003
C3	C4	H11	111.987	C4	C2	C5	110.183
C4	C2	H7	125.522	C4	C3	H8	117.003
C4	C3	H10	111.987	C5	C1	H6	121.611
C5	C2	H7	121.611	H8	C3	H10	108.479
H9	C4	H11	108.479	H12	C5	H13	114.123

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

using model chemistry: PBEPBE/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	-0.127
2	C	-0.127
3	C	-0.303
4	C	-0.303
5	C	-0.338
6	H	0.141
7	H	0.141
8	H	0.146
9	H	0.146
10	H	0.155
11	H	0.155
12	H	0.152
13	H	0.160

	x	y	z	Total
	-0.267	-0.082	0.000	0.280
CHELPG
AIM
ESP

	x	y	z
x	6.898	-0.387	0.000
y	-0.387	7.668	0.000
z	0.000	0.000	6.995

<r²>	98.762
(<r²>)^1/2	9.938

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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