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	hartrees
Energy at 0K	-195.399612
Energy at 298.15K	-195.408557
HF Energy	-195.399612
Nuclear repulsion energy	171.413739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3086	23.30
2	A'	3090	2987	42.64
3	A'	3056	2954	55.56
4	A'	3036	2934	3.88
5	A'	2997	2897	31.29
6	A'	1680	1624	2.45
7	A'	1510	1460	2.06
8	A'	1487	1437	1.05
9	A'	1329	1285	0.81
10	A'	1233	1192	1.54
11	A'	1132	1095	0.09
12	A'	1072	1037	7.21
13	A'	973	940	0.95
14	A'	902	872	0.50
15	A'	819	792	0.94
16	A'	716	692	31.40
17	A'	620	599	11.65
18	A'	135	130	0.18
19	A"	3168	3062	8.09
20	A"	3043	2942	37.38
21	A"	2999	2899	53.27
22	A"	1492	1442	2.00
23	A"	1384	1338	1.64
24	A"	1321	1277	0.09
25	A"	1313	1269	2.19
26	A"	1227	1186	0.03
27	A"	1155	1117	1.35
28	A"	1035	1000	2.12
29	A"	979	947	0.05
30	A"	918	887	6.34
31	A"	892	862	4.46
32	A"	786	760	0.34
33	A"	395	382	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.255	-1.206	0.000
C2	-0.066	-0.326	1.234
C3	-0.066	-0.326	-1.234
C4	-0.066	1.072	0.664
C5	-0.066	1.072	-0.664
H6	1.317	-1.451	0.000
H7	-0.294	-2.147	0.000
H8	-1.046	-0.564	1.661
H9	-1.046	-0.564	-1.661
H10	-0.101	1.957	1.286
H11	-0.101	1.957	-1.286
H12	0.661	-0.456	-2.039
H13	0.661	-0.456	2.039

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5493	1.5493	2.3946	2.3946	1.0905	1.0892	2.2056	2.2056	3.4328	3.4328	2.2098	2.2098
C2	1.5493		2.4687	1.5102	2.3579	2.1687	2.2114	1.0951	3.0663	2.2840	3.4010	3.3553	1.0917
C3	1.5493	2.4687		2.3579	1.5102	2.1687	2.2114	3.0663	1.0951	3.4010	2.2840	1.0917	3.3553
C4	2.3946	1.5102	2.3579		1.3283	2.9536	3.2947	2.1520	3.0075	1.0820	2.1418	3.1890	2.1802
C5	2.3946	2.3579	1.5102	1.3283		2.9536	3.2947	3.0075	2.1520	2.1418	1.0820	2.1802	3.1890
H6	1.0905	2.1687	2.1687	2.9536	2.9536		1.7549	3.0221	3.0221	3.9093	3.9093	2.3618	2.3618
H7	1.0892	2.2114	2.2114	3.2947	3.2947	1.7549		2.4149	2.4149	4.3049	4.3049	2.8153	2.8153
H8	2.2056	1.0951	3.0663	2.1520	3.0075	3.0221	2.4149		3.3228	2.7182	3.9919	4.0761	1.7512
H9	2.2056	3.0663	1.0951	3.0075	2.1520	3.0221	2.4149	3.3228		3.9919	2.7182	1.7512	4.0761
H10	3.4328	2.2840	3.4010	1.0820	2.1418	3.9093	4.3049	2.7182	3.9919		2.5721	4.1782	2.6400
H11	3.4328	3.4010	2.2840	2.1418	1.0820	3.9093	4.3049	3.9919	2.7182	2.5721		2.6400	4.1782
H12	2.2098	3.3553	1.0917	3.1890	2.1802	2.3618	2.8153	4.0761	1.7512	4.1782	2.6400		4.0774
H13	2.2098	1.0917	3.3553	2.1802	3.1890	2.3618	2.8153	1.7512	4.0761	2.6400	4.1782	4.0774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	103.003	C1	C2	H8	111.884
C1	C2	H13	112.435	C1	C3	C5	103.003
C1	C3	H9	111.884	C1	C3	H12	112.435
C2	C1	C3	105.633	C2	C1	H6	109.240
C2	C1	H7	112.719	C2	C4	C5	112.183
C2	C4	H10	122.695	C3	C1	H6	109.240
C3	C1	H7	112.719	C3	C5	C4	112.183
C3	C5	H11	122.695	C4	C2	H8	110.369
C4	C2	H13	112.858	C4	C5	H11	125.082
C5	C3	H9	110.369	C5	C3	H12	112.858
C5	C4	H10	125.082	H6	C1	H7	107.240
H8	C2	H13	106.410	H9	C3	H12	106.410

All results from a given calculation for C₅H₈ (Cyclopentene)

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	-0.167
2	C	-0.148
3	C	-0.148
4	C	-0.141
5	C	-0.141
6	H	0.088
7	H	0.089
8	H	0.086
9	H	0.086
10	H	0.112
11	H	0.112
12	H	0.087
13	H	0.087

	x	y	z	Total
	-0.050	-0.198	0.000	0.204
CHELPG
AIM
ESP

	x	y	z
x	6.406	-0.107	-0.003
y	-0.107	8.488	-0.000
z	-0.003	-0.000	9.793

<r²>	105.189
(<r²>)^1/2	10.256

All results from a given calculation for C5H8 (Cyclopentene)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Cyclopentene)