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	hartrees
Energy at 0K	-193.941375
Energy at 298.15K	-193.950427
Nuclear repulsion energy	173.607535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3144	21.33
2	A'	3154	3125	0.59
3	A'	3083	3055	35.26
4	A'	3065	3037	13.61
5	A'	3014	2986	42.08
6	A'	1498	1484	2.45
7	A'	1469	1456	5.00
8	A'	1311	1299	0.21
9	A'	1199	1188	4.26
10	A'	1188	1177	0.39
11	A'	1100	1090	1.36
12	A'	1014	1005	0.04
13	A'	959	950	5.17
14	A'	919	910	8.45
15	A'	879	871	1.82
16	A'	758	752	1.84
17	A'	737	730	8.28
18	A'	418	414	1.35
19	A"	3152	3124	14.77
20	A"	3062	3034	0.01
21	A"	3004	2977	37.49
22	A"	1477	1463	1.22
23	A"	1259	1247	11.05
24	A"	1242	1230	1.44
25	A"	1206	1195	1.16
26	A"	1100	1090	2.48
27	A"	1061	1052	7.40
28	A"	1035	1025	2.09
29	A"	969	960	3.86
30	A"	918	909	0.03
31	A"	774	767	14.71
32	A"	678	672	0.02
33	A"	260	258	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.253	-0.553	0.784
C2	-0.253	-0.553	-0.784
C3	-0.253	1.001	0.796
C4	-0.253	1.001	-0.796
C5	0.966	-1.036	0.000
H6	-0.796	-1.195	1.477
H7	-0.796	-1.195	-1.477
H8	0.619	1.466	1.286
H9	0.619	1.466	-1.286
H10	-1.186	1.427	1.197
H11	-1.186	1.427	-1.197
H12	1.882	-0.434	0.000
H13	1.120	-2.120	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5683	1.5539	2.2164	1.5283	1.0890	2.4122	2.2556	3.0202	2.2274	2.9524	2.2776	2.2259
C2	1.5683		2.2164	1.5539	1.5283	2.4122	1.0890	3.0202	2.2556	2.9524	2.2274	2.2776	2.2259
C3	1.5539	2.2164		1.5929	2.5042	2.3617	3.2067	1.1031	2.3053	1.1014	2.2421	2.6929	3.5010
C4	2.2164	1.5539	1.5929		2.5042	3.2067	2.3617	2.3053	1.1031	2.2421	1.1014	2.6929	3.5010
C5	1.5283	1.5283	2.5042	2.5042		2.3046	2.3046	2.8342	2.8342	3.4835	3.4835	1.0957	1.0943
H6	1.0890	2.4122	2.3617	3.2067	2.3046		2.9540	3.0191	4.0882	2.6653	3.7652	3.1510	2.5897
H7	2.4122	1.0890	3.2067	2.3617	2.3046	2.9540		4.0882	3.0191	3.7652	2.6653	3.1510	2.5897
H8	2.2556	3.0202	1.1031	2.3053	2.8342	3.0191	4.0882		2.5723	1.8083	3.0706	2.6186	3.8416
H9	3.0202	2.2556	2.3053	1.1031	2.8342	4.0882	3.0191	2.5723		3.0706	1.8083	2.6186	3.8416
H10	2.2274	2.9524	1.1014	2.2421	3.4835	2.6653	3.7652	1.8083	3.0706		2.3944	3.7830	4.3966
H11	2.9524	2.2274	2.2421	1.1014	3.4835	3.7652	2.6653	3.0706	1.8083	2.3944		3.7830	4.3966
H12	2.2776	2.2776	2.6929	2.6929	1.0957	3.1510	3.1510	2.6186	2.6186	3.7830	3.7830		1.8497
H13	2.2259	2.2259	3.5010	3.5010	1.0943	2.5897	2.5897	3.8416	3.8416	4.3966	4.3966	1.8497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.454	C1	C2	C5	59.132
C1	C2	H7	129.512	C1	C3	C4	89.546
C1	C3	H8	115.135	C1	C3	H10	112.937
C1	C5	C2	61.736	C1	C5	H12	119.541
C1	C5	H13	115.149	C2	C1	C3	90.454
C2	C1	C5	59.132	C2	C1	H6	129.512
C2	C4	C3	89.546	C2	C4	H9	115.135
C2	C4	H11	112.937	C2	C5	H12	119.541
C2	C5	H13	115.149	C3	C1	C5	108.673
C3	C1	H6	125.744	C3	C4	H9	116.355
C3	C4	H11	111.336	C4	C2	C5	108.673
C4	C2	H7	125.744	C4	C3	H8	116.355
C4	C3	H10	111.336	C5	C1	H6	122.520
C5	C2	H7	122.520	H8	C3	H10	110.221
H9	C4	H11	110.221	H12	C5	H13	115.265

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

using model chemistry: PBEPBE/3-21G

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	-0.253
2	C	-0.253
3	C	-0.367
4	C	-0.367
5	C	-0.366
6	H	0.184
7	H	0.184
8	H	0.199
9	H	0.199
10	H	0.210
11	H	0.210
12	H	0.202
13	H	0.216

	x	y	z	Total
	-0.242	-0.091	0.000	0.259
CHELPG
AIM
ESP

	x	y	z
x	6.496	-0.422	0.000
y	-0.422	7.200	0.000
z	0.000	0.000	6.644

<r²>	99.930
(<r²>)^1/2	9.996

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

using model chemistry: PBEPBE/3-21G

States and conformations

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