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	hartrees
Energy at 0K	-195.298219
Energy at 298.15K	-195.307363
Nuclear repulsion energy	175.540780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3085	29.15
2	A'	3182	3068	7.54
3	A'	3115	3003	55.71
4	A'	3099	2988	25.69
5	A'	3049	2940	72.42
6	A'	1513	1459	0.97
7	A'	1492	1438	2.20
8	A'	1368	1319	1.18
9	A'	1247	1202	1.65
10	A'	1215	1171	0.09
11	A'	1131	1090	0.77
12	A'	1030	994	0.02
13	A'	980	945	3.95
14	A'	938	904	7.34
15	A'	905	873	0.86
16	A'	787	758	1.34
17	A'	771	744	9.79
18	A'	416	401	0.48
19	A"	3175	3061	28.57
20	A"	3096	2986	1.50
21	A"	3040	2931	58.26
22	A"	1486	1433	0.26
23	A"	1310	1263	6.26
24	A"	1265	1219	1.30
25	A"	1221	1178	0.03
26	A"	1125	1085	0.08
27	A"	1078	1039	3.31
28	A"	1055	1017	1.31
29	A"	992	956	5.47
30	A"	935	902	0.10
31	A"	793	765	16.82
32	A"	683	659	0.05
33	A"	267	258	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.538	0.767
C2	-0.246	-0.538	-0.767
C3	-0.246	0.997	0.784
C4	-0.246	0.997	-0.784
C5	0.944	-1.052	0.000
H6	-0.801	-1.175	1.449
H7	-0.801	-1.175	-1.449
H8	0.610	1.470	1.281
H9	0.610	1.470	-1.281
H10	-1.166	1.422	1.194
H11	-1.166	1.422	-1.194
H12	1.880	-0.493	0.000
H13	1.069	-2.132	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5340	1.5353	2.1820	1.5058	1.0860	2.3718	2.2424	2.9929	2.2073	2.9215	2.2609	2.2039
C2	1.5340		2.1820	1.5353	1.5058	2.3718	1.0860	2.9929	2.2424	2.9215	2.2073	2.2609	2.2039
C3	1.5353	2.1820		1.5672	2.4955	2.3388	3.1643	1.0969	2.2841	1.0935	2.2222	2.7122	3.4831
C4	2.1820	1.5353	1.5672		2.4955	3.1643	2.3388	2.2841	1.0969	2.2222	1.0935	2.7122	3.4831
C5	1.5058	1.5058	2.4955	2.4955		2.2714	2.2714	2.8480	2.8480	3.4638	3.4638	1.0906	1.0870
H6	1.0860	2.3718	2.3388	3.1643	2.2714		2.8984	3.0027	4.0546	2.6354	3.7238	3.1233	2.5520
H7	2.3718	1.0860	3.1643	2.3388	2.2714	2.8984		4.0546	3.0027	3.7238	2.6354	3.1233	2.5520
H8	2.2424	2.9929	1.0969	2.2841	2.8480	3.0027	4.0546		2.5613	1.7787	3.0463	2.6660	3.8499
H9	2.9929	2.2424	2.2841	1.0969	2.8480	4.0546	3.0027	2.5613		3.0463	1.7787	2.6660	3.8499
H10	2.2073	2.9215	1.0935	2.2222	3.4638	2.6354	3.7238	1.7787	3.0463		2.3880	3.7914	4.3649
H11	2.9215	2.2073	2.2222	1.0935	3.4638	3.7238	2.6354	3.0463	1.7787	2.3880		3.7914	4.3649
H12	2.2609	2.2609	2.7122	2.7122	1.0906	3.1233	3.1233	2.6660	2.6660	3.7914	3.7914		1.8283
H13	2.2039	2.2039	3.4831	3.4831	1.0870	2.5520	2.5520	3.8499	3.8499	4.3649	4.3649	1.8283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.620	C1	C2	C5	59.380
C1	C2	H7	128.917	C1	C3	C4	89.380
C1	C3	H8	115.848	C1	C3	H10	113.131
C1	C5	C2	61.241	C1	C5	H12	120.245
C1	C5	H13	115.474	C2	C1	C3	90.620
C2	C1	C5	59.380	C2	C1	H6	128.917
C2	C4	C3	89.380	C2	C4	H9	115.848
C2	C4	H11	113.131	C2	C5	H12	120.245
C2	C5	H13	115.474	C3	C1	C5	110.283
C3	C1	H6	125.440	C3	C4	H9	116.945
C3	C4	H11	112.043	C4	C2	C5	110.283
C4	C2	H7	125.440	C4	C3	H8	116.945
C4	C3	H10	112.043	C5	C1	H6	121.572
C5	C2	H7	121.572	H8	C3	H10	108.594
H9	C4	H11	108.594	H12	C5	H13	114.188

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.039	0.004
2	C	-0.039	0.004
3	C	-0.323	-0.147
4	C	-0.323	-0.147
5	C	-0.357	-0.466
6	H	0.125	0.065
7	H	0.125	0.065
8	H	0.136	0.070
9	H	0.136	0.070
10	H	0.141	0.069
11	H	0.141	0.069
12	H	0.135	0.169
13	H	0.143	0.173

	x	y	z	Total
	-0.271	-0.053	0.000	0.276
CHELPG
AIM
ESP	-0.216	-0.062	0.000	0.225

	x	y	z
x	8.503	0.006	-0.057
y	0.006	7.981	-0.008
z	-0.057	-0.008	7.452

<r²>	98.950
(<r²>)^1/2	9.947

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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