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	hartrees
Energy at 0K	-195.025213
Energy at 298.15K	-195.034238
Nuclear repulsion energy	175.232035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3108	20.83
2	A'	3119	3087	10.24
3	A'	3056	3025	40.56
4	A'	3036	3005	21.69
5	A'	2985	2955	59.15
6	A'	1454	1439	1.02
7	A'	1430	1416	1.67
8	A'	1329	1316	1.00
9	A'	1201	1189	0.96
10	A'	1180	1168	0.19
11	A'	1103	1091	0.44
12	A'	1006	995	0.33
13	A'	966	956	1.73
14	A'	925	915	6.48
15	A'	887	878	1.65
16	A'	765	757	2.78
17	A'	757	750	4.17
18	A'	400	396	0.64
19	A"	3111	3079	24.84
20	A"	3038	3007	0.82
21	A"	2977	2947	46.82
22	A"	1428	1413	0.05
23	A"	1265	1252	3.92
24	A"	1213	1201	0.74
25	A"	1185	1173	0.05
26	A"	1086	1075	0.01
27	A"	1042	1031	2.70
28	A"	1017	1007	0.00
29	A"	976	966	3.25
30	A"	907	897	0.21
31	A"	791	783	10.40
32	A"	657	650	0.07
33	A"	258	255	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.247	-0.540	0.769
C2	-0.247	-0.540	-0.769
C3	-0.247	0.996	0.784
C4	-0.247	0.996	-0.784
C5	0.946	-1.048	0.000
H6	-0.799	-1.182	1.458
H7	-0.799	-1.182	-1.458
H8	0.613	1.473	1.286
H9	0.613	1.473	-1.286
H10	-1.172	1.426	1.194
H11	-1.172	1.426	-1.194
H12	1.886	-0.483	0.000
H13	1.074	-2.133	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5384	1.5357	2.1840	1.5074	1.0917	2.3827	2.2484	3.0020	2.2138	2.9285	2.2682	2.2079
C2	1.5384		2.1840	1.5357	1.5074	2.3827	1.0917	3.0020	2.2484	2.9285	2.2138	2.2682	2.2079
C3	1.5357	2.1840		1.5675	2.4923	2.3459	3.1739	1.1036	2.2912	1.1001	2.2259	2.7109	3.4855
C4	2.1840	1.5357	1.5675		2.4923	3.1739	2.3459	2.2912	1.1036	2.2259	1.1001	2.7109	3.4855
C5	1.5074	1.5074	2.4923	2.4923		2.2777	2.2777	2.8488	2.8488	3.4686	3.4686	1.0969	1.0932
H6	1.0917	2.3827	2.3459	3.1739	2.2777		2.9157	3.0116	4.0705	2.6478	3.7384	3.1344	2.5568
H7	2.3827	1.0917	3.1739	2.3459	2.2777	2.9157		4.0705	3.0116	3.7384	2.6478	3.1344	2.5568
H8	2.2484	3.0020	1.1036	2.2912	2.8488	3.0116	4.0705		2.5721	1.7879	3.0562	2.6643	3.8559
H9	3.0020	2.2484	2.2912	1.1036	2.8488	4.0705	3.0116	2.5721		3.0562	1.7879	2.6643	3.8559
H10	2.2138	2.9285	1.1001	2.2259	3.4686	2.6478	3.7384	1.7879	3.0562		2.3887	3.7977	4.3748
H11	2.9285	2.2138	2.2259	1.1001	3.4686	3.7384	2.6478	3.0562	1.7879	2.3887		3.7977	4.3748
H12	2.2682	2.2682	2.7109	2.7109	1.0969	3.1344	3.1344	2.6643	2.6643	3.7977	3.7977		1.8396
H13	2.2079	2.2079	3.4855	3.4855	1.0932	2.5568	2.5568	3.8559	3.8559	4.3748	4.3748	1.8396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.543	C1	C2	C5	59.316
C1	C2	H7	129.110	C1	C3	C4	89.457
C1	C3	H8	115.872	C1	C3	H10	113.226
C1	C5	C2	61.367	C1	C5	H12	120.317
C1	C5	H13	115.289	C2	C1	C3	90.543
C2	C1	C5	59.316	C2	C1	H6	129.110
C2	C4	C3	89.457	C2	C4	H9	115.872
C2	C4	H11	113.226	C2	C5	H12	120.317
C2	C5	H13	115.289	C3	C1	C5	109.973
C3	C1	H6	125.628	C3	C4	H9	117.073
C3	C4	H11	111.915	C4	C2	C5	109.973
C4	C2	H7	125.628	C4	C3	H8	117.073
C4	C3	H10	111.915	C5	C1	H6	121.592
C5	C2	H7	121.592	H8	C3	H10	108.442
H9	C4	H11	108.442	H12	C5	H13	114.274

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.042
2	C	-0.042
3	C	-0.240
4	C	-0.240
5	C	-0.278
6	H	0.089
7	H	0.089
8	H	0.104
9	H	0.104
10	H	0.113
11	H	0.113
12	H	0.110
13	H	0.118

	x	y	z	Total
	-0.242	-0.090	0.000	0.258
CHELPG
AIM
ESP

	x	y	z
x	7.092	-0.425	0.000
y	-0.425	7.921	0.000
z	0.000	0.000	7.265

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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