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	hartrees
Energy at 0K	-193.988175
Energy at 298.15K	-193.997660
Nuclear repulsion energy	177.199976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3329	3025	40.51
2	A'	3313	3011	1.23
3	A'	3236	2940	94.63
4	A'	3232	2937	7.29
5	A'	3181	2890	77.61
6	A'	1634	1485	0.95
7	A'	1615	1468	1.94
8	A'	1480	1344	1.34
9	A'	1368	1243	1.26
10	A'	1309	1189	0.06
11	A'	1220	1108	0.47
12	A'	1110	1009	0.07
13	A'	1046	950	4.49
14	A'	1025	931	5.79
15	A'	973	884	0.25
16	A'	843	766	1.32
17	A'	839	763	10.40
18	A'	449	408	0.32
19	A"	3310	3008	29.52
20	A"	3213	2919	2.00
21	A"	3167	2878	64.10
22	A"	1604	1458	0.25
23	A"	1433	1302	5.12
24	A"	1381	1254	0.44
25	A"	1327	1205	0.00
26	A"	1226	1114	0.10
27	A"	1200	1090	1.31
28	A"	1163	1056	1.29
29	A"	1060	963	4.74
30	A"	1012	919	0.00
31	A"	846	769	18.14
32	A"	746	678	0.02
33	A"	290	263	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.245	-0.537	0.756
C2	-0.245	-0.537	-0.756
C3	-0.245	0.988	0.778
C4	-0.245	0.988	-0.778
C5	0.939	-1.037	0.000
H6	-0.787	-1.169	1.433
H7	-0.787	-1.169	-1.433
H8	0.600	1.455	1.271
H9	0.600	1.455	-1.271
H10	-1.156	1.408	1.184
H11	-1.156	1.408	-1.184
H12	1.861	-0.479	0.000
H13	1.072	-2.103	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5129	1.5258	2.1640	1.4915	1.0727	2.3427	2.2243	2.9653	2.1894	2.8940	2.2385	2.1815
C2	1.5129		2.1640	1.5258	1.4915	2.3427	1.0727	2.9653	2.2243	2.8940	2.1894	2.2385	2.1815
C3	1.5258	2.1640		1.5564	2.4719	2.3186	3.1366	1.0840	2.2652	1.0813	2.2031	2.6821	3.4493
C4	2.1640	1.5258	1.5564		2.4719	3.1366	2.3186	2.2652	1.0840	2.2031	1.0813	2.6821	3.4493
C5	1.4915	1.4915	2.4719	2.4719		2.2477	2.2477	2.8176	2.8176	3.4300	3.4300	1.0773	1.0743
H6	1.0727	2.3427	2.3186	3.1366	2.2477		2.8669	2.9722	4.0151	2.6144	3.6908	3.0890	2.5267
H7	2.3427	1.0727	3.1366	2.3186	2.2477	2.8669		4.0151	2.9722	3.6908	2.6144	3.0890	2.5267
H8	2.2243	2.9653	1.0840	2.2652	2.8176	2.9722	4.0151		2.5418	1.7588	3.0183	2.6351	3.8073
H9	2.9653	2.2243	2.2652	1.0840	2.8176	4.0151	2.9722	2.5418		3.0183	1.7588	2.6351	3.8073
H10	2.1894	2.8940	1.0813	2.2031	3.4300	2.6144	3.6908	1.7588	3.0183		2.3672	3.7496	4.3229
H11	2.8940	2.1894	2.2031	1.0813	3.4300	3.6908	2.6144	3.0183	1.7588	2.3672		3.7496	4.3229
H12	2.2385	2.2385	2.6821	2.6821	1.0773	3.0890	3.0890	2.6351	2.6351	3.7496	3.7496		1.8055
H13	2.1815	2.1815	3.4493	3.4493	1.0743	2.5267	2.5267	3.8073	3.8073	4.3229	4.3229	1.8055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.817	C1	C2	C5	59.524
C1	C2	H7	129.132	C1	C3	C4	89.183
C1	C3	H8	115.895	C1	C3	H10	113.134
C1	C5	C2	60.951	C1	C5	H12	120.385
C1	C5	H13	115.505	C2	C1	C3	90.817
C2	C1	C5	59.524	C2	C1	H6	129.132
C2	C4	C3	89.183	C2	C4	H9	115.895
C2	C4	H11	113.134	C2	C5	H12	120.385
C2	C5	H13	115.505	C3	C1	C5	110.010
C3	C1	H6	125.421	C3	C4	H9	117.034
C3	C4	H11	112.020	C4	C2	C5	110.010
C4	C2	H7	125.421	C4	C3	H8	117.034
C4	C3	H10	112.020	C5	C1	H6	121.604
C5	C2	H7	121.604	H8	C3	H10	108.639
H9	C4	H11	108.639	H12	C5	H13	114.089

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.038
2	C	0.038
3	C	-0.392
4	C	-0.392
5	C	-0.233
6	H	0.112
7	H	0.112
8	H	0.124
9	H	0.124
10	H	0.120
11	H	0.120
12	H	0.115
13	H	0.115

	x	y	z
x	7.360	-0.434	0.000
y	-0.434	8.046	0.000
z	0.000	0.000	7.782

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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