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	hartrees
Energy at 0K	-195.217482
Energy at 298.15K	-195.226579
HF Energy	-195.217482
Nuclear repulsion energy	175.886001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3097	33.51
2	A'	3122	3078	11.16
3	A'	3058	3016	58.30
4	A'	3039	2997	31.49
5	A'	2991	2949	79.59
6	A'	1478	1457	0.99
7	A'	1456	1436	1.45
8	A'	1338	1319	1.38
9	A'	1211	1194	1.52
10	A'	1193	1176	0.04
11	A'	1110	1095	0.62
12	A'	1010	996	0.06
13	A'	962	949	2.76
14	A'	920	907	7.12
15	A'	888	876	1.00
16	A'	771	760	0.46
17	A'	766	756	7.39
18	A'	411	406	0.50
19	A"	3115	3071	34.77
20	A"	3040	2997	2.03
21	A"	2982	2940	60.78
22	A"	1454	1433	0.15
23	A"	1276	1258	5.07
24	A"	1237	1220	1.07
25	A"	1199	1183	0.02
26	A"	1103	1087	0.03
27	A"	1052	1037	2.69
28	A"	1032	1018	0.52
29	A"	977	963	4.75
30	A"	917	904	0.06
31	A"	786	775	12.60
32	A"	671	662	0.14
33	A"	264	261	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.245	-0.537	0.765
C2	-0.245	-0.537	-0.765
C3	-0.245	0.995	0.783
C4	-0.245	0.995	-0.783
C5	0.940	-1.049	0.000
H6	-0.800	-1.175	1.445
H7	-0.800	-1.175	-1.445
H8	0.612	1.466	1.280
H9	0.612	1.466	-1.280
H10	-1.165	1.420	1.192
H11	-1.165	1.420	-1.192
H12	1.876	-0.490	0.000
H13	1.064	-2.128	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5297	1.5328	2.1783	1.5004	1.0851	2.3659	2.2388	2.9879	2.2045	2.9165	2.2546	2.1972
C2	1.5297		2.1783	1.5328	1.5004	2.3659	1.0851	2.9879	2.2388	2.9165	2.2045	2.2546	2.1972
C3	1.5328	2.1783		1.5661	2.4895	2.3359	3.1594	1.0962	2.2825	1.0927	2.2196	2.7047	3.4759
C4	2.1783	1.5328	1.5661		2.4895	3.1594	2.3359	2.2825	1.0962	2.2196	1.0927	2.7047	3.4759
C5	1.5004	1.5004	2.4895	2.4895		2.2655	2.2655	2.8412	2.8412	3.4566	3.4566	1.0899	1.0861
H6	1.0851	2.3659	2.3359	3.1594	2.2655		2.8896	2.9993	4.0486	2.6326	3.7172	3.1173	2.5437
H7	2.3659	1.0851	3.1594	2.3359	2.2655	2.8896		4.0486	2.9993	3.7172	2.6326	3.1173	2.5437
H8	2.2388	2.9879	1.0962	2.2825	2.8412	2.9993	4.0486		2.5594	1.7793	3.0440	2.6573	3.8420
H9	2.9879	2.2388	2.2825	1.0962	2.8412	4.0486	2.9993	2.5594		3.0440	1.7793	2.6573	3.8420
H10	2.2045	2.9165	1.0927	2.2196	3.4566	2.6326	3.7172	1.7793	3.0440		2.3834	3.7832	4.3562
H11	2.9165	2.2045	2.2196	1.0927	3.4566	3.7172	2.6326	3.0440	1.7793	2.3834		3.7832	4.3562
H12	2.2546	2.2546	2.7047	2.7047	1.0899	3.1173	3.1173	2.6573	2.6573	3.7832	3.7832		1.8285
H13	2.1972	2.1972	3.4759	3.4759	1.0861	2.5437	2.5437	3.8420	3.8420	4.3562	4.3562	1.8285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.740	C1	C2	C5	59.408
C1	C2	H7	128.937	C1	C3	C4	89.260
C1	C3	H8	115.766	C1	C3	H10	113.193
C1	C5	C2	61.183	C1	C5	H12	120.237
C1	C5	H13	115.462	C2	C1	C3	90.740
C2	C1	C5	59.408	C2	C1	H6	128.937
C2	C4	C3	89.260	C2	C4	H9	115.766
C2	C4	H11	113.193	C2	C5	H12	120.237
C2	C5	H13	115.462	C3	C1	C5	110.360
C3	C1	H6	125.369	C3	C4	H9	116.994
C3	C4	H11	111.980	C4	C2	C5	110.360
C4	C2	H7	125.369	C4	C3	H8	116.994
C4	C3	H10	111.980	C5	C1	H6	121.516
C5	C2	H7	121.516	H8	C3	H10	108.708
H9	C4	H11	108.708	H12	C5	H13	114.236

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

using model chemistry: B97D3/cc-pVTZ

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	-0.058
2	C	-0.058
3	C	-0.122
4	C	-0.122
5	C	-0.206
6	H	0.086
7	H	0.086
8	H	0.058
9	H	0.058
10	H	0.063
11	H	0.063
12	H	0.076
13	H	0.078

	x	y	z	Total
	-0.255	-0.088	0.000	0.269
CHELPG
AIM
ESP

	x	y	z
x	7.765	-0.432	0.000
y	-0.432	8.659	0.000
z	0.000	0.000	8.090

<r²>	98.450
(<r²>)^1/2	9.922

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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