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	hartrees
Energy at 0K	-195.215233
Energy at 298.15K	-195.224403
Nuclear repulsion energy	176.854533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3080	32.61
2	A'	3192	3060	10.78
3	A'	3131	3001	58.33
4	A'	3107	2978	29.51
5	A'	3063	2936	72.48
6	A'	1517	1455	1.89
7	A'	1494	1433	4.08
8	A'	1385	1327	0.23
9	A'	1256	1204	1.92
10	A'	1223	1172	0.04
11	A'	1143	1096	0.46
12	A'	1042	999	0.44
13	A'	1000	959	2.54
14	A'	959	919	8.71
15	A'	921	883	1.26
16	A'	792	760	4.84
17	A'	786	753	5.18
18	A'	409	392	0.61
19	A"	3184	3052	31.41
20	A"	3111	2983	1.05
21	A"	3053	2927	58.46
22	A"	1489	1427	0.73
23	A"	1319	1265	7.41
24	A"	1262	1209	1.65
25	A"	1231	1180	0.15
26	A"	1128	1082	0.13
27	A"	1077	1033	3.68
28	A"	1053	1010	0.27
29	A"	1005	963	4.81
30	A"	940	901	0.34
31	A"	818	785	17.03
32	A"	681	653	0.19
33	A"	263	252	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.537	0.762
C2	-0.246	-0.537	-0.762
C3	-0.246	0.985	0.777
C4	-0.246	0.985	-0.777
C5	0.941	-1.031	0.000
H6	-0.793	-1.179	1.441
H7	-0.793	-1.179	-1.441
H8	0.608	1.454	1.275
H9	0.608	1.454	-1.275
H10	-1.162	1.412	1.184
H11	-1.162	1.412	-1.184
H12	1.864	-0.457	0.000
H13	1.082	-2.106	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5236	1.5229	2.1647	1.4939	1.0829	2.3587	2.2264	2.9733	2.1954	2.9033	2.2448	2.1913
C2	1.5236		2.1647	1.5229	1.4939	2.3587	1.0829	2.9733	2.2264	2.9033	2.1954	2.2448	2.1913
C3	1.5229	2.1647		1.5533	2.4653	2.3292	3.1467	1.0934	2.2704	1.0900	2.2063	2.6715	3.4525
C4	2.1647	1.5229	1.5533		2.4653	3.1467	2.3292	2.2704	1.0934	2.2063	1.0900	2.6715	3.4525
C5	1.4939	1.4939	2.4653	2.4653		2.2595	2.2595	2.8129	2.8129	3.4344	3.4344	1.0875	1.0835
H6	1.0829	2.3587	2.3292	3.1467	2.2595		2.8820	2.9870	4.0334	2.6297	3.7070	3.1082	2.5401
H7	2.3587	1.0829	3.1467	2.3292	2.2595	2.8820		4.0334	2.9870	3.7070	2.6297	3.1082	2.5401
H8	2.2264	2.9733	1.0934	2.2704	2.8129	2.9870	4.0334		2.5490	1.7723	3.0297	2.6187	3.8106
H9	2.9733	2.2264	2.2704	1.0934	2.8129	4.0334	2.9870	2.5490		3.0297	1.7723	2.6187	3.8106
H10	2.1954	2.9033	1.0900	2.2063	3.4344	2.6297	3.7070	1.7723	3.0297		2.3689	3.7493	4.3374
H11	2.9033	2.1954	2.2063	1.0900	3.4344	3.7070	2.6297	3.0297	1.7723	2.3689		3.7493	4.3374
H12	2.2448	2.2448	2.6715	2.6715	1.0875	3.1082	3.1082	2.6187	2.6187	3.7493	3.7493		1.8247
H13	2.1913	2.1913	3.4525	3.4525	1.0835	2.5401	2.5401	3.8106	3.8106	4.3374	4.3374	1.8247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.559	C1	C2	C5	59.340
C1	C2	H7	128.845	C1	C3	C4	89.441
C1	C3	H8	115.660	C1	C3	H10	113.283
C1	C5	C2	61.320	C1	C5	H12	120.002
C1	C5	H13	115.546	C2	C1	C3	90.559
C2	C1	C5	59.340	C2	C1	H6	128.845
C2	C4	C3	89.441	C2	C4	H9	115.660
C2	C4	H11	113.283	C2	C5	H12	120.002
C2	C5	H13	115.546	C3	C1	C5	109.608
C3	C1	H6	125.878	C3	C4	H9	117.088
C3	C4	H11	111.970	C4	C2	C5	109.608
C4	C2	H7	125.878	C4	C3	H8	117.088
C4	C3	H10	111.970	C5	C1	H6	121.719
C5	C2	H7	121.719	H8	C3	H10	108.528
H9	C4	H11	108.528	H12	C5	H13	114.372

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

using model chemistry: B1B95/6-311G*

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	-0.213
2	C	-0.213
3	C	-0.423
4	C	-0.423
5	C	-0.436
6	H	0.198
7	H	0.198
8	H	0.212
9	H	0.212
10	H	0.224
11	H	0.224
12	H	0.210
13	H	0.230

	x	y	z	Total
	-0.278	-0.091	0.000	0.293
CHELPG
AIM
ESP

	x	y	z
x	7.169	-0.382	0.000
y	-0.382	7.923	0.000
z	0.000	0.000	7.376

<r²>	97.257
(<r²>)^1/2	9.862

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

using model chemistry: B1B95/6-311G*

States and conformations

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