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	hartrees
Energy at 0K	-195.350797
Energy at 298.15K	-195.359976
HF Energy	-195.350797
Nuclear repulsion energy	176.188709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3082	28.12
2	A'	3172	3066	5.68
3	A'	3102	2999	50.98
4	A'	3091	2988	25.17
5	A'	3041	2939	68.32
6	A'	1511	1460	1.16
7	A'	1488	1439	2.13
8	A'	1365	1319	1.05
9	A'	1242	1200	1.69
10	A'	1216	1175	0.06
11	A'	1131	1093	0.65
12	A'	1029	995	0.04
13	A'	981	948	3.42
14	A'	937	905	6.76
15	A'	902	872	0.72
16	A'	786	760	1.27
17	A'	769	743	7.35
18	A'	417	403	0.48
19	A"	3165	3060	26.01
20	A"	3084	2981	2.00
21	A"	3032	2931	52.54
22	A"	1486	1436	0.42
23	A"	1305	1262	5.64
24	A"	1269	1227	0.98
25	A"	1226	1185	0.02
26	A"	1128	1090	0.06
27	A"	1084	1048	2.60
28	A"	1060	1024	1.51
29	A"	990	957	4.19
30	A"	937	905	0.03
31	A"	792	766	14.46
32	A"	689	666	0.04
33	A"	270	261	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.244	-0.537	0.765
C2	-0.244	-0.537	-0.765
C3	-0.244	0.994	0.782
C4	-0.244	0.994	-0.782
C5	0.939	-1.049	0.000
H6	-0.797	-1.172	1.442
H7	-0.797	-1.172	-1.442
H8	0.607	1.465	1.277
H9	0.607	1.465	-1.277
H10	-1.161	1.417	1.188
H11	-1.161	1.417	-1.188
H12	1.871	-0.494	0.000
H13	1.062	-2.124	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5296	1.5307	2.1757	1.4991	1.0806	2.3621	2.2343	2.9832	2.1994	2.9108	2.2500	2.1933
C2	1.5296		2.1757	1.5307	1.4991	2.3621	1.0806	2.9832	2.2343	2.9108	2.1994	2.2500	2.1933
C3	1.5307	2.1757		1.5630	2.4869	2.3306	3.1528	1.0918	2.2770	1.0884	2.2135	2.7019	3.4697
C4	2.1757	1.5307	1.5630		2.4869	3.1528	2.3306	2.2770	1.0918	2.2135	1.0884	2.7019	3.4697
C5	1.4991	1.4991	2.4869	2.4869		2.2602	2.2602	2.8392	2.8392	3.4502	3.4502	1.0854	1.0818
H6	1.0806	2.3621	2.3306	3.1528	2.2602		2.8843	2.9915	4.0394	2.6267	3.7087	3.1081	2.5383
H7	2.3621	1.0806	3.1528	2.3306	2.2602	2.8843		4.0394	2.9915	3.7087	2.6267	3.1081	2.5383
H8	2.2343	2.9832	1.0918	2.2770	2.8392	2.9915	4.0394		2.5545	1.7706	3.0341	2.6582	3.8362
H9	2.9832	2.2343	2.2770	1.0918	2.8392	4.0394	2.9915	2.5545		3.0341	1.7706	2.6582	3.8362
H10	2.1994	2.9108	1.0884	2.2135	3.4502	2.6267	3.7087	1.7706	3.0341		2.3766	3.7761	4.3467
H11	2.9108	2.1994	2.2135	1.0884	3.4502	3.7087	2.6267	3.0341	1.7706	2.3766		3.7761	4.3467
H12	2.2500	2.2500	2.7019	2.7019	1.0854	3.1081	3.1081	2.6582	2.6582	3.7761	3.7761		1.8201
H13	2.1933	2.1933	3.4697	3.4697	1.0818	2.5383	2.5383	3.8362	3.8362	4.3467	4.3467	1.8201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.626	C1	C2	C5	59.325
C1	C2	H7	128.814	C1	C3	C4	89.374
C1	C3	H8	115.852	C1	C3	H10	113.147
C1	C5	C2	61.351	C1	C5	H12	120.208
C1	C5	H13	115.436	C2	C1	C3	90.626
C2	C1	C5	59.325	C2	C1	H6	128.814
C2	C4	C3	89.374	C2	C4	H9	115.852
C2	C4	H11	113.147	C2	C5	H12	120.208
C2	C5	H13	115.436	C3	C1	C5	110.334
C3	C1	H6	125.503	C3	C4	H9	117.005
C3	C4	H11	111.947	C4	C2	C5	110.334
C4	C2	H7	125.503	C4	C3	H8	117.005
C4	C3	H10	111.947	C5	C1	H6	121.510
C5	C2	H7	121.510	H8	C3	H10	108.608
H9	C4	H11	108.608	H12	C5	H13	114.239

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

using model chemistry: B3LYPultrafine/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	-0.077
2	C	-0.077
3	C	-0.170
4	C	-0.170
5	C	-0.247
6	H	0.107
7	H	0.107
8	H	0.080
9	H	0.080
10	H	0.087
11	H	0.087
12	H	0.093
13	H	0.099

	x	y	z	Total
	-0.251	-0.082	0.000	0.264
CHELPG
AIM
ESP

	x	y	z
x	7.594	-0.428	-0.001
y	-0.428	8.435	0.000
z	-0.001	0.000	7.935

<r²>	98.287
(<r²>)^1/2	9.914

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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