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	hartrees
Energy at 0K	-195.266724
Energy at 298.15K	-195.275568
HF Energy	-195.266724
Nuclear repulsion energy	171.031396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3096	28.65
2	A'	3047	3001	45.51
3	A'	3009	2963	61.07
4	A'	2989	2943	4.99
5	A'	2946	2900	36.11
6	A'	1633	1608	4.19
7	A'	1475	1452	2.10
8	A'	1452	1430	1.05
9	A'	1293	1273	0.71
10	A'	1206	1187	1.72
11	A'	1103	1086	0.13
12	A'	1046	1030	7.48
13	A'	956	941	0.93
14	A'	885	872	0.55
15	A'	803	791	0.78
16	A'	694	684	33.54
17	A'	601	591	12.99
18	A'	133	131	0.20
19	A"	3119	3072	10.68
20	A"	2998	2952	41.26
21	A"	2947	2902	61.82
22	A"	1456	1434	1.90
23	A"	1348	1327	1.20
24	A"	1290	1270	0.06
25	A"	1279	1259	2.07
26	A"	1195	1177	0.07
27	A"	1127	1110	1.51
28	A"	1013	998	2.24
29	A"	941	927	0.06
30	A"	899	886	7.02
31	A"	872	859	4.01
32	A"	771	759	0.35
33	A"	383	377	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	-1.206	0.000
C2	-0.067	-0.326	1.235
C3	-0.067	-0.326	-1.235
C4	-0.067	1.073	0.668
C5	-0.067	1.073	-0.668
H6	1.331	-1.442	0.000
H7	-0.283	-2.154	0.000
H8	-1.054	-0.568	1.657
H9	-1.054	-0.568	-1.657
H10	-0.106	1.962	1.291
H11	-0.106	1.962	-1.291
H12	0.656	-0.458	-2.048
H13	0.656	-0.458	2.048

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5513	1.5513	2.3977	2.3977	1.0948	1.0931	2.2097	2.2097	3.4406	3.4406	2.2152	2.2152
C2	1.5513		2.4694	1.5097	2.3619	2.1733	2.2161	1.1003	3.0649	2.2891	3.4085	3.3636	1.0962
C3	1.5513	2.4694		2.3619	1.5097	2.1733	2.2161	3.0649	1.1003	3.4085	2.2891	1.0962	3.3636
C4	2.3977	1.5097	2.3619		1.3361	2.9540	3.3025	2.1553	3.0121	1.0862	2.1519	3.2005	2.1845
C5	2.3977	2.3619	1.5097	1.3361		2.9540	3.3025	3.0121	2.1553	2.1519	1.0862	2.1845	3.2005
H6	1.0948	2.1733	2.1733	2.9540	2.9540		1.7635	3.0324	3.0324	3.9138	3.9138	2.3695	2.3695
H7	1.0931	2.2161	2.2161	3.3025	3.3025	1.7635		2.4196	2.4196	4.3172	4.3172	2.8194	2.8194
H8	2.2097	1.1003	3.0649	2.1553	3.0121	3.0324	2.4196		3.3137	2.7264	3.9990	4.0816	1.7579
H9	2.2097	3.0649	1.1003	3.0121	2.1553	3.0324	2.4196	3.3137		3.9990	2.7264	1.7579	4.0816
H10	3.4406	2.2891	3.4085	1.0862	2.1519	3.9138	4.3172	2.7264	3.9990		2.5828	4.1937	2.6477
H11	3.4406	3.4085	2.2891	2.1519	1.0862	3.9138	4.3172	3.9990	2.7264	2.5828		2.6477	4.1937
H12	2.2152	3.3636	1.0962	3.2005	2.1845	2.3695	2.8194	4.0816	1.7579	4.1937	2.6477		4.0951
H13	2.2152	1.0962	3.3636	2.1845	3.2005	2.3695	2.8194	1.7579	4.0816	2.6477	4.1937	4.0951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	103.116	C1	C2	H8	111.763
C1	C2	H13	112.452	C1	C3	C5	103.116
C1	C3	H9	111.763	C1	C3	H12	112.452
C2	C1	C3	105.481	C2	C1	H6	109.221
C2	C1	H7	112.720	C2	C4	C5	112.045
C2	C4	H10	122.883	C3	C1	H6	109.221
C3	C1	H7	112.720	C3	C5	C4	112.045
C3	C5	H11	122.883	C4	C2	H8	110.350
C4	C2	H13	112.962	C4	C5	H11	125.023
C5	C3	H9	110.350	C5	C3	H12	112.962
C5	C4	H10	125.023	H6	C1	H7	107.421
H8	C2	H13	106.318	H9	C3	H12	106.318

All results from a given calculation for C₅H₈ (Cyclopentene)

using model chemistry: B97D3/aug-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	-0.150
2	C	-0.072
3	C	-0.072
4	C	-0.482
5	C	-0.482
6	H	0.077
7	H	0.098
8	H	0.121
9	H	0.121
10	H	0.302
11	H	0.302
12	H	0.118
13	H	0.118

	x	y	z	Total
	-0.062	-0.247	0.000	0.255
CHELPG
AIM
ESP

	x	y	z
x	7.300	-0.109	0.000
y	-0.109	9.296	0.000
z	0.000	0.000	10.437

<r²>	105.522
(<r²>)^1/2	10.272

All results from a given calculation for C5H8 (Cyclopentene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Cyclopentene)