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	hartrees
Energy at 0K	-194.702776
Energy at 298.15K	-194.711014
HF Energy	-193.958871
Nuclear repulsion energy	162.884347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3315	3123	18.98
2	A'	3310	3119	19.20
3	A'	3229	3043	9.51
4	A'	3224	3038	4.07
5	A'	3216	3030	13.99
6	A'	3203	3019	8.95
7	A'	1752	1651	18.89
8	A'	1572	1481	1.13
9	A'	1516	1428	0.29
10	A'	1399	1319	1.41
11	A'	1349	1271	3.58
12	A'	1269	1196	3.28
13	A'	1256	1184	1.64
14	A'	1118	1053	2.21
15	A'	1036	976	2.58
16	A'	994	937	37.33
17	A'	849	800	1.47
18	A'	795	749	0.53
19	A'	450	424	0.98
20	A'	273	257	1.04
21	A"	3296	3106	0.14
22	A"	3210	3024	19.97
23	A"	1524	1436	0.72
24	A"	1239	1167	0.79
25	A"	1171	1103	1.38
26	A"	1122	1058	3.48
27	A"	1023	964	18.23
28	A"	962	907	8.54
29	A"	916	863	48.10
30	A"	860	811	6.75
31	A"	679	640	6.52
32	A"	322	303	1.37
33	A"	114	107	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.388	0.291	0.000
C2	0.258	-1.043	0.000
C3	-0.404	-2.208	0.000
C4	0.258	1.434	0.751
C5	0.258	1.434	-0.751
H6	-1.472	0.273	0.000
H7	1.345	-1.048	0.000
H8	0.118	-3.154	0.000
H9	-1.487	-2.243	0.000
H10	-0.390	2.131	1.265
H11	1.192	1.232	1.259
H12	-0.390	2.131	-1.265
H13	1.192	1.232	-1.259

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4820	2.4983	1.5130	1.5130	1.0840	2.1901	3.4819	2.7617	2.2335	2.2285	2.2335	2.2285
C2	1.4820		1.3395	2.5889	2.5889	2.1738	1.0874	2.1157	2.1174	3.4781	2.7628	3.4781	2.7628
C3	2.4983	1.3395		3.7769	3.7769	2.7008	2.0988	1.0813	1.0830	4.5195	3.9951	4.5195	3.9951
C4	1.5130	2.5889	3.7769		1.5026	2.2144	2.8123	4.6517	4.1389	1.0814	1.0821	2.2298	2.2261
C5	1.5130	2.5889	3.7769	1.5026		2.2144	2.8123	4.6517	4.1389	2.2298	2.2261	1.0814	1.0821
H6	1.0840	2.1738	2.7008	2.2144	2.2144		3.1116	3.7784	2.5164	2.4946	3.0981	2.4946	3.0981
H7	2.1901	1.0874	2.0988	2.8123	2.8123	3.1116		2.4376	3.0737	3.8367	2.6091	3.8367	2.6091
H8	3.4819	2.1157	1.0813	4.6517	4.6517	3.7784	2.4376		1.8454	5.4585	4.6878	5.4585	4.6878
H9	2.7617	2.1174	1.0830	4.1389	4.1389	2.5164	3.0737	1.8454		4.6838	4.5643	4.6838	4.5643
H10	2.2335	3.4781	4.5195	1.0814	2.2298	2.4946	3.8367	5.4585	4.6838		1.8194	2.5306	3.1119
H11	2.2285	2.7628	3.9951	1.0821	2.2261	3.0981	2.6091	4.6878	4.5643	1.8194		3.1119	2.5188
H12	2.2335	3.4781	4.5195	2.2298	1.0814	2.4946	3.8367	5.4585	4.6838	2.5306	3.1119		1.8194
H13	2.2285	2.7628	3.9951	2.2261	1.0821	3.0981	2.6091	4.6878	4.5643	3.1119	2.5188	1.8194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.537	C1	C2	H7	116.096
C1	C4	C5	60.227	C1	C4	H10	117.869
C1	C4	H11	117.385	C1	C5	C4	60.227
C1	C5	H12	117.869	C1	C5	H13	117.385
C2	C1	C4	119.621	C2	C1	C5	119.621
C2	C1	H6	114.918	C2	C3	H8	121.487
C2	C3	H9	121.505	C3	C2	H7	119.367
C4	C1	H6	116.032	C4	C5	H12	118.377
C4	C5	H13	118.003	C5	C1	H6	116.032
C5	C4	H10	118.377	C5	C4	H11	118.003
H8	C3	H9	117.007	H10	C4	H11	114.475
H12	C5	H13	114.475

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: CCD/6-31+G**

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: CCD/6-31+G**

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)