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	hartrees
Energy at 0K	-195.067690
Energy at 298.15K	-195.075715
HF Energy	-195.067690
Nuclear repulsion energy	162.242490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3128	27.92
2	A'	3157	3128	6.97
3	A'	3080	3052	11.42
4	A'	3070	3042	4.44
5	A'	3066	3038	13.75
6	A'	3044	3017	10.98
7	A'	1654	1639	35.51
8	A'	1452	1439	1.44
9	A'	1415	1402	0.25
10	A'	1315	1303	0.89
11	A'	1273	1262	2.81
12	A'	1201	1190	4.60
13	A'	1191	1180	0.91
14	A'	1007	998	2.89
15	A'	973	964	3.88
16	A'	949	940	43.58
17	A'	807	799	1.03
18	A'	748	742	0.20
19	A'	435	431	1.31
20	A'	261	258	1.13
21	A"	3142	3113	0.08
22	A"	3063	3035	22.38
23	A"	1415	1402	3.10
24	A"	1156	1146	0.93
25	A"	1084	1074	3.79
26	A"	1022	1013	8.17
27	A"	982	973	8.15
28	A"	882	874	0.02
29	A"	870	862	49.19
30	A"	805	798	6.31
31	A"	659	653	6.52
32	A"	302	299	1.23
33	A"	123	122	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.393	0.285	0.000
C2	0.254	-1.041	0.000
C3	-0.388	-2.219	0.000
C4	0.254	1.443	0.751
C5	0.254	1.443	-0.751
H6	-1.486	0.266	0.000
H7	1.352	-1.032	0.000
H8	0.156	-3.165	0.000
H9	-1.480	-2.274	0.000
H10	-0.408	2.134	1.275
H11	1.194	1.240	1.267
H12	-0.408	2.134	-1.275
H13	1.194	1.240	-1.267

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4752	2.5035	1.5243	1.5243	1.0937	2.1860	3.4932	2.7804	2.2466	2.2443	2.2466	2.2443
C2	1.4752		1.3409	2.5952	2.5952	2.1763	1.0985	2.1261	2.1275	3.4855	2.7739	3.4855	2.7739
C3	2.5035	1.3409		3.7925	3.7925	2.7168	2.1061	1.0914	1.0938	4.5361	4.0089	4.5361	4.0089
C4	1.5243	2.5952	3.7925		1.5029	2.2309	2.8100	4.6698	4.1697	1.0912	1.0918	2.2413	2.2363
C5	1.5243	2.5952	3.7925	1.5029		2.2309	2.8100	4.6698	4.1697	2.2413	2.2363	1.0912	1.0918
H6	1.0937	2.1763	2.7168	2.2309	2.2309		3.1211	3.8039	2.5402	2.5057	3.1209	2.5057	3.1209
H7	2.1860	1.0985	2.1061	2.8100	2.8100	3.1211		2.4456	3.0927	3.8407	2.6062	3.8407	2.6062
H8	3.4932	2.1261	1.0914	4.6698	4.6698	3.8039	2.4456		1.8630	5.4799	4.6998	5.4799	4.6998
H9	2.7804	2.1275	1.0938	4.1697	4.1697	2.5402	3.0927	1.8630		4.7128	4.5942	4.7128	4.5942
H10	2.2466	3.4855	4.5361	1.0912	2.2413	2.5057	3.8407	5.4799	4.7128		1.8354	2.5501	3.1355
H11	2.2443	2.7739	4.0089	1.0918	2.2363	3.1209	2.6062	4.6998	4.5942	1.8354		3.1355	2.5344
H12	2.2466	3.4855	4.5361	2.2413	1.0912	2.5057	3.8407	5.4799	4.7128	2.5501	3.1355		1.8354
H13	2.2443	2.7739	4.0089	2.2363	1.0918	3.1209	2.6062	4.6998	4.5942	3.1355	2.5344	1.8354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.432	C1	C2	H7	115.505
C1	C4	C5	60.463	C1	C4	H10	117.441
C1	C4	H11	117.197	C1	C5	C4	60.463
C1	C5	H12	117.441	C1	C5	H13	117.197
C2	C1	C4	119.806	C2	C1	C5	119.806
C2	C1	H6	115.008	C2	C3	H8	121.541
C2	C3	H9	121.482	C3	C2	H7	119.063
C4	C1	H6	115.912	C4	C5	H12	118.675
C4	C5	H13	118.188	C5	C1	H6	115.912
C5	C4	H10	118.675	C5	C4	H11	118.188
H8	C3	H9	116.977	H10	C4	H11	114.443
H12	C5	H13	114.443

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBEPBE/6-311G**

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	-0.216
2	C	-0.062
3	C	-0.225
4	C	-0.234
5	C	-0.234
6	H	0.120
7	H	0.087
8	H	0.110
9	H	0.104
10	H	0.138
11	H	0.137
12	H	0.138
13	H	0.137

	x	y	z	Total
	0.023	0.605	0.000	0.606
CHELPG
AIM
ESP

	x	y	z
x	7.660	0.938	0.000
y	0.938	11.615	0.000
z	0.000	0.000	6.353

<r²>	135.525
(<r²>)^1/2	11.642

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)