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	hartrees
Energy at 0K	-194.169764
Energy at 298.15K	-194.178979
Nuclear repulsion energy	175.005389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3110	16.13
2	A'	3254	3090	1.63
3	A'	3180	3020	32.75
4	A'	3164	3004	12.01
5	A'	3112	2955	37.62
6	A'	1549	1471	3.11
7	A'	1520	1444	6.09
8	A'	1363	1294	0.17
9	A'	1253	1189	5.00
10	A'	1231	1169	0.54
11	A'	1141	1084	1.48
12	A'	1051	998	0.11
13	A'	991	941	6.22
14	A'	966	917	7.04
15	A'	911	865	1.70
16	A'	787	747	1.75
17	A'	773	734	10.26
18	A'	435	413	1.35
19	A"	3256	3092	11.84
20	A"	3160	3001	0.01
21	A"	3103	2946	35.77
22	A"	1526	1449	1.76
23	A"	1312	1246	13.64
24	A"	1294	1229	0.66
25	A"	1252	1189	0.95
26	A"	1149	1091	3.24
27	A"	1116	1060	5.48
28	A"	1085	1030	3.98
29	A"	1002	951	4.15
30	A"	953	905	0.00
31	A"	801	761	17.63
32	A"	711	675	0.00
33	A"	271	257	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.252	-0.551	0.776
C2	-0.252	-0.551	-0.776
C3	-0.252	0.993	0.791
C4	-0.252	0.993	-0.791
C5	0.961	-1.025	0.000
H6	-0.788	-1.188	1.462
H7	-0.788	-1.188	-1.462
H8	0.612	1.452	1.277
H9	0.612	1.452	-1.277
H10	-1.176	1.416	1.189
H11	-1.176	1.416	-1.189
H12	1.864	-0.422	0.000
H13	1.123	-2.098	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5515	1.5439	2.1994	1.5163	1.0792	2.3879	2.2386	2.9956	2.2121	2.9297	2.2578	2.2102
C2	1.5515		2.1994	1.5439	1.5163	2.3879	1.0792	2.9956	2.2386	2.9297	2.2121	2.2578	2.2102
C3	1.5439	2.1994		1.5815	2.4840	2.3441	3.1812	1.0931	2.2877	1.0917	2.2255	2.6659	3.4739
C4	2.1994	1.5439	1.5815		2.4840	3.1812	2.3441	2.2877	1.0931	2.2255	1.0917	2.6659	3.4739
C5	1.5163	1.5163	2.4840	2.4840		2.2860	2.2860	2.8089	2.8089	3.4558	3.4558	1.0858	1.0848
H6	1.0792	2.3879	2.3441	3.1812	2.2860		2.9246	2.9945	4.0541	2.6468	3.7364	3.1243	2.5726
H7	2.3879	1.0792	3.1812	2.3441	2.2860	2.9246		4.0541	2.9945	3.7364	2.6468	3.1243	2.5726
H8	2.2386	2.9956	1.0931	2.2877	2.8089	2.9945	4.0541		2.5538	1.7913	3.0467	2.5906	3.8071
H9	2.9956	2.2386	2.2877	1.0931	2.8089	4.0541	2.9945	2.5538		3.0467	1.7913	2.5906	3.8071
H10	2.2121	2.9297	1.0917	2.2255	3.4558	2.6468	3.7364	1.7913	3.0467		2.3782	3.7468	4.3642
H11	2.9297	2.2121	2.2255	1.0917	3.4558	3.7364	2.6468	3.0467	1.7913	2.3782		3.7468	4.3642
H12	2.2578	2.2578	2.6659	2.6659	1.0858	3.1243	3.1243	2.5906	2.5906	3.7468	3.7468		1.8324
H13	2.2102	2.2102	3.4739	3.4739	1.0848	2.5726	2.5726	3.8071	3.8071	4.3642	4.3642	1.8324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.557	C1	C2	C5	59.229
C1	C2	H7	129.507	C1	C3	C4	89.443
C1	C3	H8	115.125	C1	C3	H10	113.016
C1	C5	C2	61.543	C1	C5	H12	119.465
C1	C5	H13	115.362	C2	C1	C3	90.557
C2	C1	C5	59.229	C2	C1	H6	129.507
C2	C4	C3	89.443	C2	C4	H9	115.125
C2	C4	H11	113.016	C2	C5	H12	119.465
C2	C5	H13	115.362	C3	C1	C5	108.523
C3	C1	H6	125.739	C3	C4	H9	116.407
C3	C4	H11	111.402	C4	C2	C5	108.523
C4	C2	H7	125.739	C4	C3	H8	116.407
C4	C3	H10	111.402	C5	C1	H6	122.579
C5	C2	H7	122.579	H8	C3	H10	110.149
H9	C4	H11	110.149	H12	C5	H13	115.174

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

using model chemistry: mPW1PW91/3-21G*

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	-0.282
2	C	-0.282
3	C	-0.391
4	C	-0.391
5	C	-0.392
6	H	0.205
7	H	0.205
8	H	0.214
9	H	0.214
10	H	0.225
11	H	0.225
12	H	0.218
13	H	0.232

	x	y	z	Total
	-0.239	-0.083	0.000	0.252
CHELPG
AIM
ESP

	x	y	z
x	6.334	-0.417	0.000
y	-0.417	6.965	0.000
z	0.000	0.000	6.496

<r²>	98.573
(<r²>)^1/2	9.928

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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