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	hartrees
Energy at 0K	-195.227262
Energy at 298.15K	-195.236432
Nuclear repulsion energy	176.158828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3087	23.41
2	A'	3202	3069	8.99
3	A'	3137	3007	47.71
4	A'	3118	2988	21.90
5	A'	3068	2941	59.71
6	A'	1517	1454	1.13
7	A'	1496	1433	2.17
8	A'	1384	1326	0.69
9	A'	1258	1205	1.45
10	A'	1222	1171	0.24
11	A'	1142	1094	0.32
12	A'	1042	999	0.13
13	A'	995	954	2.51
14	A'	958	918	8.15
15	A'	922	883	0.76
16	A'	793	760	3.79
17	A'	787	755	5.03
18	A'	415	397	0.72
19	A"	3193	3060	25.03
20	A"	3120	2990	0.52
21	A"	3060	2932	50.30
22	A"	1487	1425	0.10
23	A"	1321	1266	5.07
24	A"	1265	1212	1.35
25	A"	1228	1177	0.04
26	A"	1128	1081	0.05
27	A"	1085	1040	3.41
28	A"	1062	1018	0.15
29	A"	1006	964	4.17
30	A"	939	900	0.20
31	A"	812	779	13.90
32	A"	681	653	0.13
33	A"	265	254	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.245	-0.537	0.764
C2	-0.245	-0.537	-0.764
C3	-0.245	0.992	0.780
C4	-0.245	0.992	-0.780
C5	0.942	-1.045	0.000
H6	-0.798	-1.175	1.446
H7	-0.798	-1.175	-1.446
H8	0.608	1.466	1.279
H9	0.608	1.466	-1.279
H10	-1.165	1.417	1.189
H11	-1.165	1.417	-1.189
H12	1.877	-0.486	0.000
H13	1.067	-2.124	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5270	1.5289	2.1722	1.4997	1.0858	2.3657	2.2372	2.9851	2.2015	2.9115	2.2563	2.1966
C2	1.5270		2.1722	1.5289	1.4997	2.3657	1.0858	2.9851	2.2372	2.9115	2.2015	2.2563	2.1966
C3	1.5289	2.1722		1.5593	2.4828	2.3337	3.1555	1.0964	2.2782	1.0932	2.2141	2.7011	3.4699
C4	2.1722	1.5289	1.5593		2.4828	3.1555	2.3337	2.2782	1.0964	2.2141	1.0932	2.7011	3.4699
C5	1.4997	1.4997	2.4828	2.4828		2.2658	2.2658	2.8373	2.8373	3.4517	3.4517	1.0902	1.0867
H6	1.0858	2.3657	2.3337	3.1555	2.2658		2.8929	2.9967	4.0471	2.6312	3.7149	3.1183	2.5438
H7	2.3657	1.0858	3.1555	2.3337	2.2658	2.8929		4.0471	2.9967	3.7149	2.6312	3.1183	2.5438
H8	2.2372	2.9851	1.0964	2.2782	2.8373	2.9967	4.0471		2.5576	1.7766	3.0392	2.6560	3.8386
H9	2.9851	2.2372	2.2782	1.0964	2.8373	4.0471	2.9967	2.5576		3.0392	1.7766	2.6560	3.8386
H10	2.2015	2.9115	1.0932	2.2141	3.4517	2.6312	3.7149	1.7766	3.0392		2.3773	3.7806	4.3521
H11	2.9115	2.2015	2.2141	1.0932	3.4517	3.7149	2.6312	3.0392	1.7766	2.3773		3.7806	4.3521
H12	2.2563	2.2563	2.7011	2.7011	1.0902	3.1183	3.1183	2.6560	2.6560	3.7806	3.7806		1.8279
H13	2.1966	2.1966	3.4699	3.4699	1.0867	2.5438	2.5438	3.8386	3.8386	4.3521	4.3521	1.8279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.606	C1	C2	C5	59.396
C1	C2	H7	128.972	C1	C3	C4	89.394
C1	C3	H8	115.922	C1	C3	H10	113.149
C1	C5	C2	61.208	C1	C5	H12	120.369
C1	C5	H13	115.340	C2	C1	C3	90.606
C2	C1	C5	59.396	C2	C1	H6	128.972
C2	C4	C3	89.394	C2	C4	H9	115.922
C2	C4	H11	113.149	C2	C5	H12	120.369
C2	C5	H13	115.340	C3	C1	C5	110.122
C3	C1	H6	125.532	C3	C4	H9	117.080
C3	C4	H11	111.968	C4	C2	C5	110.122
C4	C2	H7	125.532	C4	C3	H8	117.080
C4	C3	H10	111.968	C5	C1	H6	121.583
C5	C2	H7	121.583	H8	C3	H10	108.459
H9	C4	H11	108.459	H12	C5	H13	114.211

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

using model chemistry: B3PW91/6-31G**

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	-0.121
2	C	-0.121
3	C	-0.240
4	C	-0.240
5	C	-0.271
6	H	0.117
7	H	0.117
8	H	0.120
9	H	0.120
10	H	0.130
11	H	0.130
12	H	0.124
13	H	0.135

	x	y	z	Total
	-0.255	-0.067	0.000	0.263
CHELPG
AIM
ESP

<r²>	97.699
(<r²>)^1/2	9.884

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

using model chemistry: B3PW91/6-31G**

States and conformations

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