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	hartrees
Energy at 0K	-194.566062
Energy at 298.15K	-194.575455
Nuclear repulsion energy	177.130057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3078	27.18
2	A'	3338	3063	5.20
3	A'	3267	2998	56.84
4	A'	3253	2985	18.92
5	A'	3202	2938	55.67
6	A'	1609	1476	0.78
7	A'	1591	1460	1.24
8	A'	1464	1343	1.19
9	A'	1343	1232	0.88
10	A'	1286	1180	0.25
11	A'	1203	1104	0.47
12	A'	1098	1007	0.04
13	A'	1041	955	3.21
14	A'	1017	933	7.10
15	A'	968	889	0.01
16	A'	840	771	7.20
17	A'	831	762	1.25
18	A'	437	401	0.44
19	A"	3329	3055	22.00
20	A"	3249	2982	0.24
21	A"	3192	2929	49.66
22	A"	1578	1448	0.00
23	A"	1405	1289	3.95
24	A"	1346	1235	0.72
25	A"	1298	1191	0.01
26	A"	1200	1101	0.04
27	A"	1170	1074	2.15
28	A"	1141	1047	0.34
29	A"	1054	967	4.08
30	A"	994	912	0.12
31	A"	849	779	14.57
32	A"	724	665	0.04
33	A"	276	253	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.538	0.758
C2	-0.246	-0.538	-0.758
C3	-0.246	0.987	0.777
C4	-0.246	0.987	-0.777
C5	0.941	-1.034	0.000
H6	-0.789	-1.172	1.435
H7	-0.789	-1.172	-1.435
H8	0.602	1.454	1.271
H9	0.602	1.454	-1.271
H10	-1.158	1.408	1.183
H11	-1.158	1.408	-1.183
H12	1.861	-0.469	0.000
H13	1.078	-2.102	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5157	1.5247	2.1637	1.4930	1.0754	2.3468	2.2240	2.9661	2.1906	2.8956	2.2400	2.1845
C2	1.5157		2.1637	1.5247	1.4930	2.3468	1.0754	2.9661	2.2240	2.8956	2.1906	2.2400	2.1845
C3	1.5247	2.1637		1.5550	2.4691	2.3216	3.1390	1.0861	2.2652	1.0835	2.2029	2.6762	3.4491
C4	2.1637	1.5247	1.5550		2.4691	3.1390	2.3216	2.2652	1.0861	2.2029	1.0835	2.6762	3.4491
C5	1.4930	1.4930	2.4691	2.4691		2.2519	2.2519	2.8136	2.8136	3.4305	3.4305	1.0797	1.0767
H6	1.0754	2.3468	2.3216	3.1390	2.2519		2.8705	2.9759	4.0188	2.6189	3.6945	3.0945	2.5311
H7	2.3468	1.0754	3.1390	2.3216	2.2519	2.8705		4.0188	2.9759	3.6945	2.6189	3.0945	2.5311
H8	2.2240	2.9661	1.0861	2.2652	2.8136	2.9759	4.0188		2.5413	1.7628	3.0199	2.6258	3.8054
H9	2.9661	2.2240	2.2652	1.0861	2.8136	4.0188	2.9759	2.5413		3.0199	1.7628	2.6258	3.8054
H10	2.1906	2.8956	1.0835	2.2029	3.4305	2.6189	3.6945	1.7628	3.0199		2.3657	3.7466	4.3262
H11	2.8956	2.1906	2.2029	1.0835	3.4305	3.6945	2.6189	3.0199	1.7628	2.3657		3.7466	4.3262
H12	2.2400	2.2400	2.6762	2.6762	1.0797	3.0945	3.0945	2.6258	2.6258	3.7466	3.7466		1.8114
H13	2.1845	2.1845	3.4491	3.4491	1.0767	2.5311	2.5311	3.8054	3.8054	4.3262	4.3262	1.8114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.738	C1	C2	C5	59.496
C1	C2	H7	129.044	C1	C3	C4	89.262
C1	C3	H8	115.810	C1	C3	H10	113.171
C1	C5	C2	61.008	C1	C5	H12	120.226
C1	C5	H13	115.492	C2	C1	C3	90.738
C2	C1	C5	59.496	C2	C1	H6	129.044
C2	C4	C3	89.262	C2	C4	H9	115.810
C2	C4	H11	113.171	C2	C5	H12	120.226
C2	C5	H13	115.492	C3	C1	C5	109.808
C3	C1	H6	125.593	C3	C4	H9	117.006
C3	C4	H11	111.971	C4	C2	C5	109.808
C4	C2	H7	125.593	C4	C3	H8	117.006
C4	C3	H10	111.971	C5	C1	H6	121.662
C5	C2	H7	121.662	H8	C3	H10	108.685
H9	C4	H11	108.685	H12	C5	H13	114.280

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

using model chemistry: CISD/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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All results from a given calculation for C5H8 (Bicyclo[2.1.0]pentane)

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

States and conformations

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