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	hartrees
Energy at 0K	-195.274707
Energy at 298.15K	-195.283909
Nuclear repulsion energy	176.527757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3072	33.65
2	A'	3200	3054	8.99
3	A'	3138	2995	58.64
4	A'	3116	2974	27.99
5	A'	3071	2931	71.39
6	A'	1526	1457	1.81
7	A'	1503	1434	4.31
8	A'	1389	1325	0.23
9	A'	1263	1206	2.14
10	A'	1230	1174	0.09
11	A'	1148	1096	0.52
12	A'	1046	998	0.28
13	A'	1003	957	2.92
14	A'	958	914	8.58
15	A'	924	881	1.29
16	A'	794	758	0.46
17	A'	789	753	10.18
18	A'	417	398	0.71
19	A"	3192	3046	30.83
20	A"	3118	2976	1.04
21	A"	3061	2921	57.99
22	A"	1498	1429	0.91
23	A"	1326	1265	7.64
24	A"	1271	1213	1.69
25	A"	1239	1183	0.16
26	A"	1137	1086	0.13
27	A"	1085	1036	3.94
28	A"	1062	1013	0.51
29	A"	1008	962	5.02
30	A"	946	903	0.25
31	A"	816	779	18.05
32	A"	691	660	0.15
33	A"	269	256	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.245	-0.536	0.763
C2	-0.245	-0.536	-0.763
C3	-0.245	0.989	0.778
C4	-0.245	0.989	-0.778
C5	0.939	-1.041	0.000
H6	-0.797	-1.176	1.442
H7	-0.797	-1.176	-1.442
H8	0.607	1.461	1.277
H9	0.607	1.461	-1.277
H10	-1.162	1.415	1.186
H11	-1.162	1.415	-1.186
H12	1.871	-0.478	0.000
H13	1.069	-2.117	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5269	1.5258	2.1688	1.4961	1.0835	2.3615	2.2311	2.9793	2.1972	2.9069	2.2495	2.1924
C2	1.5269		2.1688	1.5258	1.4961	2.3615	1.0835	2.9793	2.2311	2.9069	2.1972	2.2495	2.1924
C3	1.5258	2.1688		1.5558	2.4753	2.3309	3.1495	1.0940	2.2735	1.0906	2.2091	2.6895	3.4612
C4	2.1688	1.5258	1.5558		2.4753	3.1495	2.3309	2.2735	1.0940	2.2091	1.0906	2.6895	3.4612
C5	1.4961	1.4961	2.4753	2.4753		2.2609	2.2609	2.8278	2.8278	3.4426	3.4426	1.0879	1.0842
H6	1.0835	2.3615	2.3309	3.1495	2.2609		2.8835	2.9917	4.0388	2.6285	3.7080	3.1115	2.5391
H7	2.3615	1.0835	3.1495	2.3309	2.2609	2.8835		4.0388	2.9917	3.7080	2.6285	3.1115	2.5391
H8	2.2311	2.9793	1.0940	2.2735	2.8278	2.9917	4.0388		2.5530	1.7725	3.0328	2.6429	3.8266
H9	2.9793	2.2311	2.2735	1.0940	2.8278	4.0388	2.9917	2.5530		3.0328	1.7725	2.6429	3.8266
H10	2.1972	2.9069	1.0906	2.2091	3.4426	2.6285	3.7080	1.7725	3.0328		2.3721	3.7667	4.3427
H11	2.9069	2.1972	2.2091	1.0906	3.4426	3.7080	2.6285	3.0328	1.7725	2.3721		3.7667	4.3427
H12	2.2495	2.2495	2.6895	2.6895	1.0879	3.1115	3.1115	2.6429	2.6429	3.7667	3.7667		1.8243
H13	2.1924	2.1924	3.4612	3.4612	1.0842	2.5391	2.5391	3.8266	3.8266	4.3427	4.3427	1.8243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.543	C1	C2	C5	59.318
C1	C2	H7	128.759	C1	C3	C4	89.457
C1	C3	H8	115.799	C1	C3	H10	113.182
C1	C5	C2	61.365	C1	C5	H12	120.213
C1	C5	H13	115.418	C2	C1	C3	90.543
C2	C1	C5	59.318	C2	C1	H6	128.759
C2	C4	C3	89.457	C2	C4	H9	115.799
C2	C4	H11	113.182	C2	C5	H12	120.213
C2	C5	H13	115.418	C3	C1	C5	109.987
C3	C1	H6	125.730	C3	C4	H9	117.114
C3	C4	H11	111.975	C4	C2	C5	109.987
C4	C2	H7	125.730	C4	C3	H8	117.114
C4	C3	H10	111.975	C5	C1	H6	121.611
C5	C2	H7	121.611	H8	C3	H10	108.456
H9	C4	H11	108.456	H12	C5	H13	114.248

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

using model chemistry: mPW1PW91/6-311G*

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	-0.218
2	C	-0.218
3	C	-0.428
4	C	-0.428
5	C	-0.443
6	H	0.201
7	H	0.201
8	H	0.215
9	H	0.215
10	H	0.227
11	H	0.227
12	H	0.214
13	H	0.234

	x	y	z	Total
	-0.276	-0.084	0.000	0.289
CHELPG
AIM
ESP

<r²>	97.661
(<r²>)^1/2	9.882

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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