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	hartrees
Energy at 0K	-194.516245
Energy at 298.15K	-194.524600
HF Energy	-193.939997
Nuclear repulsion energy	163.613329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3101	19.50
2	A'	3352	3096	19.09
3	A'	3277	3027	7.32
4	A'	3275	3025	4.10
5	A'	3264	3015	15.31
6	A'	3250	3002	8.25
7	A'	1824	1685	19.28
8	A'	1615	1491	1.32
9	A'	1555	1436	0.26
10	A'	1444	1334	0.81
11	A'	1391	1285	3.26
12	A'	1306	1206	2.13
13	A'	1293	1195	2.29
14	A'	1149	1062	1.33
15	A'	1065	984	4.49
16	A'	1026	948	35.52
17	A'	872	806	1.11
18	A'	815	753	0.28
19	A'	465	429	1.07
20	A'	282	261	1.19
21	A"	3338	3084	0.13
22	A"	3257	3009	19.31
23	A"	1562	1442	1.23
24	A"	1272	1175	0.64
25	A"	1206	1114	1.22
26	A"	1158	1069	4.35
27	A"	1078	996	10.83
28	A"	1001	924	4.02
29	A"	983	908	53.35
30	A"	886	818	6.91
31	A"	712	658	4.55
32	A"	329	304	1.13
33	A"	119	110	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.386	0.290	0.000
C2	0.255	-1.041	0.000
C3	-0.397	-2.196	0.000
C4	0.255	1.428	0.747
C5	0.255	1.428	-0.747
H6	-1.469	0.271	0.000
H7	1.341	-1.045	0.000
H8	0.124	-3.141	0.000
H9	-1.478	-2.239	0.000
H10	-0.391	2.122	1.263
H11	1.187	1.229	1.257
H12	-0.391	2.122	-1.263
H13	1.187	1.229	-1.257

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4778	2.4856	1.5048	1.5048	1.0823	2.1826	3.4690	2.7544	2.2254	2.2224	2.2254	2.2224
C2	1.4778		1.3260	2.5796	2.5796	2.1666	1.0855	2.1042	2.1068	3.4672	2.7577	3.4672	2.7577
C3	2.4856	1.3260		3.7568	3.7568	2.6894	2.0848	1.0799	1.0815	4.4989	3.9777	4.4989	3.9777
C4	1.5048	2.5796	3.7568		1.4933	2.2062	2.8015	4.6317	4.1240	1.0802	1.0808	2.2221	2.2186
C5	1.5048	2.5796	3.7568	1.4933		2.2062	2.8015	4.6317	4.1240	2.2221	2.2186	1.0802	1.0808
H6	1.0823	2.1666	2.6894	2.2062	2.2062		3.1022	3.7659	2.5101	2.4863	3.0905	2.4863	3.0905
H7	2.1826	1.0855	2.0848	2.8015	2.8015	3.1022		2.4244	3.0614	3.8241	2.6028	3.8241	2.6028
H8	3.4690	2.1042	1.0799	4.6317	4.6317	3.7659	2.4244		1.8386	5.4376	4.6706	5.4376	4.6706
H9	2.7544	2.1068	1.0815	4.1240	4.1240	2.5101	3.0614	1.8386		4.6687	4.5512	4.6687	4.5512
H10	2.2254	3.4672	4.4989	1.0802	2.2221	2.4863	3.8241	5.4376	4.6687		1.8136	2.5253	3.1044
H11	2.2224	2.7577	3.9777	1.0808	2.2186	3.0905	2.6028	4.6706	4.5512	1.8136		3.1044	2.5139
H12	2.2254	3.4672	4.4989	2.2221	1.0802	2.4863	3.8241	5.4376	4.6687	2.5253	3.1044		1.8136
H13	2.2224	2.7577	3.9777	2.2186	1.0808	3.0905	2.6028	4.6706	4.5512	3.1044	2.5139	1.8136

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.782	C1	C2	H7	115.902
C1	C4	C5	60.252	C1	C4	H10	117.901
C1	C4	H11	117.591	C1	C5	C4	60.252
C1	C5	H12	117.901	C1	C5	H13	117.591
C2	C1	C4	119.740	C2	C1	C5	119.740
C2	C1	H6	114.742	C2	C3	H8	121.653
C2	C3	H9	121.779	C3	C2	H7	119.316
C4	C1	H6	116.073	C4	C5	H12	118.534
C4	C5	H13	118.174	C5	C1	H6	116.073
C5	C4	H10	118.534	C5	C4	H11	118.174
H8	C3	H9	116.568	H10	C4	H11	114.121
H12	C5	H13	114.121

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: CID/6-31G*

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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All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)