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	hartrees
Energy at 0K	-195.223948
Energy at 298.15K	-195.233157
Nuclear repulsion energy	174.652790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3108	37.05
2	A'	3215	3092	0.65
3	A'	3134	3015	64.85
4	A'	3127	3008	14.59
5	A'	3069	2952	58.69
6	A'	1546	1487	1.42
7	A'	1522	1464	3.30
8	A'	1377	1324	0.71
9	A'	1258	1210	1.83
10	A'	1230	1183	0.44
11	A'	1143	1099	0.76
12	A'	1050	1010	0.04
13	A'	987	950	3.86
14	A'	952	916	7.22
15	A'	912	877	1.12
16	A'	801	771	2.15
17	A'	767	738	7.96
18	A'	425	408	0.75
19	A"	3210	3088	22.22
20	A"	3114	2996	0.42
21	A"	3059	2943	51.94
22	A"	1528	1470	0.52
23	A"	1319	1268	6.23
24	A"	1300	1251	0.81
25	A"	1239	1192	0.13
26	A"	1152	1108	0.75
27	A"	1122	1079	4.30
28	A"	1081	1040	2.02
29	A"	1003	965	4.02
30	A"	950	914	0.00
31	A"	792	762	15.59
32	A"	707	680	0.01
33	A"	275	264	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.248	-0.542	0.774
C2	-0.248	-0.542	-0.774
C3	-0.248	1.002	0.789
C4	-0.248	1.002	-0.789
C5	0.949	-1.059	0.000
H6	-0.802	-1.171	1.460
H7	-0.802	-1.171	-1.460
H8	0.611	1.474	1.281
H9	0.611	1.474	-1.281
H10	-1.166	1.430	1.202
H11	-1.166	1.430	-1.202
H12	1.883	-0.499	0.000
H13	1.085	-2.137	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5485	1.5439	2.1972	1.5167	1.0833	2.3864	2.2486	3.0037	2.2162	2.9386	2.2678	2.2179
C2	1.5485		2.1972	1.5439	1.5167	2.3864	1.0833	3.0037	2.2486	2.9386	2.2162	2.2678	2.2179
C3	1.5439	2.1972		1.5782	2.5109	2.3412	3.1763	1.0961	2.2900	1.0936	2.2341	2.7237	3.5001
C4	2.1972	1.5439	1.5782		2.5109	3.1763	2.3412	2.2900	1.0961	2.2341	1.0936	2.7237	3.5001
C5	1.5167	1.5167	2.5109	2.5109		2.2828	2.2828	2.8583	2.8583	3.4803	3.4803	1.0887	1.0861
H6	1.0833	2.3864	2.3412	3.1763	2.2828		2.9198	3.0041	4.0624	2.6387	3.7395	3.1294	2.5736
H7	2.3864	1.0833	3.1763	2.3412	2.2828	2.9198		4.0624	3.0041	3.7395	2.6387	3.1294	2.5736
H8	2.2486	3.0037	1.0961	2.2900	2.8583	3.0041	4.0624		2.5614	1.7789	3.0535	2.6744	3.8600
H9	3.0037	2.2486	2.2900	1.0961	2.8583	4.0624	3.0041	2.5614		3.0535	1.7789	2.6744	3.8600
H10	2.2162	2.9386	1.0936	2.2341	3.4803	2.6387	3.7395	1.7789	3.0535		2.4046	3.8029	4.3850
H11	2.9386	2.2162	2.2341	1.0936	3.4803	3.7395	2.6387	3.0535	1.7789	2.4046		3.8029	4.3850
H12	2.2678	2.2678	2.7237	2.7237	1.0887	3.1294	3.1294	2.6744	2.6744	3.8029	3.8029		1.8216
H13	2.2179	2.2179	3.5001	3.5001	1.0861	2.5736	2.5736	3.8600	3.8600	4.3850	4.3850	1.8216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.552	C1	C2	C5	59.304
C1	C2	H7	129.265	C1	C3	C4	89.448
C1	C3	H8	115.758	C1	C3	H10	113.227
C1	C5	C2	61.392	C1	C5	H12	120.114
C1	C5	H13	115.902	C2	C1	C3	90.552
C2	C1	C5	59.304	C2	C1	H6	129.265
C2	C4	C3	89.448	C2	C4	H9	115.758
C2	C4	H11	113.227	C2	C5	H12	120.114
C2	C5	H13	115.902	C3	C1	C5	110.241
C3	C1	H6	125.103	C3	C4	H9	116.647
C3	C4	H11	112.199	C4	C2	C5	110.241
C4	C2	H7	125.103	C4	C3	H8	116.647
C4	C3	H10	112.199	C5	C1	H6	121.915
C5	C2	H7	121.915	H8	C3	H10	108.663
H9	C4	H11	108.663	H12	C5	H13	113.773

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.144
2	C	-0.144
3	C	-0.240
4	C	-0.240
5	C	-0.273
6	H	0.126
7	H	0.126
8	H	0.126
9	H	0.126
10	H	0.134
11	H	0.134
12	H	0.132
13	H	0.139

	x	y	z	Total
	-0.268	-0.073	0.000	0.277
CHELPG
AIM
ESP

	x	y	z
x	7.535	0.000	-0.059
y	0.000	6.829	0.001
z	-0.059	0.001	6.540

<r²>	99.363
(<r²>)^1/2	9.968

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

using model chemistry: B3LYP/6-31G

States and conformations

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