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	hartrees
Energy at 0K	-195.030736
Energy at 298.15K
HF Energy	-194.817012
Nuclear repulsion energy	175.994718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3077	25.65
2	A'	3223	3060	8.66
3	A'	3158	2998	52.73
4	A'	3144	2984	20.07
5	A'	3093	2936	57.78
6	A'	1556	1477	0.58
7	A'	1531	1454	1.61
8	A'	1400	1329	1.09
9	A'	1279	1214	0.93
10	A'	1240	1177	0.27
11	A'	1156	1097	0.41
12	A'	1053	999	0.01
13	A'	1002	951	2.73
14	A'	963	914	7.59
15	A'	928	881	0.90
16	A'	804	763	0.91
17	A'	791	751	7.12
18	A'	420	399	0.59
19	A"	3216	3052	24.38
20	A"	3140	2981	0.63
21	A"	3085	2928	48.60
22	A"	1530	1453	0.01
23	A"	1340	1272	4.10
24	A"	1291	1225	1.03
25	A"	1250	1187	0.04
26	A"	1150	1091	0.05
27	A"	1106	1050	3.45
28	A"	1081	1026	0.08
29	A"	1014	962	3.83
30	A"	955	907	0.15
31	A"	813	772	12.90
32	A"	692	657	0.06
33	A"	267	254	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.538	0.765
C2	-0.246	-0.538	-0.765
C3	-0.246	0.993	0.781
C4	-0.246	0.993	-0.781
C5	0.943	-1.044	0.000
H6	-0.797	-1.176	1.447
H7	-0.797	-1.176	-1.447
H8	0.609	1.465	1.278
H9	0.609	1.465	-1.278
H10	-1.165	1.418	1.191
H11	-1.165	1.418	-1.191
H12	1.876	-0.483	0.000
H13	1.073	-2.122	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5301	1.5309	2.1761	1.5018	1.0849	2.3677	2.2373	2.9861	2.2028	2.9148	2.2565	2.1987
C2	1.5301		2.1761	1.5309	1.5018	2.3677	1.0849	2.9861	2.2373	2.9148	2.2028	2.2565	2.1987
C3	1.5309	2.1761		1.5630	2.4849	2.3351	3.1587	1.0953	2.2792	1.0922	2.2169	2.7004	3.4718
C4	2.1761	1.5309	1.5630		2.4849	3.1587	2.3351	2.2792	1.0953	2.2169	1.0922	2.7004	3.4718
C5	1.5018	1.5018	2.4849	2.4849		2.2673	2.2673	2.8360	2.8360	3.4533	3.4533	1.0891	1.0856
H6	1.0849	2.3677	2.3351	3.1587	2.2673		2.8948	2.9969	4.0473	2.6330	3.7183	3.1181	2.5469
H7	2.3677	1.0849	3.1587	2.3351	2.2673	2.8948		4.0473	2.9969	3.7183	2.6330	3.1181	2.5469
H8	2.2373	2.9861	1.0953	2.2792	2.8360	2.9969	4.0473		2.5562	1.7761	3.0400	2.6524	3.8364
H9	2.9861	2.2373	2.2792	1.0953	2.8360	4.0473	2.9969	2.5562		3.0400	1.7761	2.6524	3.8364
H10	2.2028	2.9148	1.0922	2.2169	3.4533	2.6330	3.7183	1.7761	3.0400		2.3812	3.7789	4.3543
H11	2.9148	2.2028	2.2169	1.0922	3.4533	3.7183	2.6330	3.0400	1.7761	2.3812		3.7789	4.3543
H12	2.2565	2.2565	2.7004	2.7004	1.0891	3.1181	3.1181	2.6524	2.6524	3.7789	3.7789		1.8256
H13	2.1987	2.1987	3.4718	3.4718	1.0856	2.5469	2.5469	3.8364	3.8364	4.3543	4.3543	1.8256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.615	C1	C2	C5	59.374
C1	C2	H7	128.976	C1	C3	C4	89.385
C1	C3	H8	115.847	C1	C3	H10	113.171
C1	C5	C2	61.252	C1	C5	H12	120.297
C1	C5	H13	115.435	C2	C1	C3	90.615
C2	C1	C5	59.374	C2	C1	H6	128.976
C2	C4	C3	89.385	C2	C4	H9	115.847
C2	C4	H11	113.171	C2	C5	H12	120.297
C2	C5	H13	115.435	C3	C1	C5	110.041
C3	C1	H6	125.562	C3	C4	H9	116.965
C3	C4	H11	111.999	C4	C2	C5	110.041
C4	C2	H7	125.562	C4	C3	H8	116.965
C4	C3	H10	111.999	C5	C1	H6	121.619
C5	C2	H7	121.619	H8	C3	H10	108.579
H9	C4	H11	108.579	H12	C5	H13	114.167

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

using model chemistry: B2PLYP/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	-0.148
2	C	-0.148
3	C	-0.295
4	C	-0.295
5	C	-0.338
6	H	0.154
7	H	0.154
8	H	0.146
9	H	0.146
10	H	0.154
11	H	0.154
12	H	0.154
13	H	0.162

	x	y	z
x	6.682	-0.365	0.000
y	-0.365	7.348	0.000
z	0.000	0.000	6.779

<r²>	98.083
(<r²>)^1/2	9.904

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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