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	hartrees
Energy at 0K	-195.221272
Energy at 298.15K	-195.229417
HF Energy	-195.221272
Nuclear repulsion energy	162.858794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3113	19.63
2	A'	3250	3109	17.93
3	A'	3174	3036	12.12
4	A'	3170	3033	4.67
5	A'	3161	3024	14.43
6	A'	3143	3007	11.37
7	A'	1733	1658	28.60
8	A'	1531	1464	1.00
9	A'	1484	1420	0.22
10	A'	1376	1316	1.02
11	A'	1327	1269	3.06
12	A'	1249	1195	3.73
13	A'	1238	1184	1.28
14	A'	1068	1022	1.65
15	A'	1014	970	5.62
16	A'	984	941	39.22
17	A'	837	800	0.95
18	A'	777	743	0.17
19	A'	445	426	1.14
20	A'	268	256	1.24
21	A"	3235	3095	0.10
22	A"	3156	3020	22.24
23	A"	1488	1424	1.52
24	A"	1209	1157	0.71
25	A"	1137	1087	2.62
26	A"	1077	1031	6.83
27	A"	1026	982	6.93
28	A"	930	890	1.07
29	A"	913	873	52.00
30	A"	839	802	6.40
31	A"	680	651	4.86
32	A"	310	297	1.12
33	A"	124	119	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.388	0.286	0.000
C2	0.254	-1.041	0.000
C3	-0.391	-2.210	0.000
C4	0.254	1.437	0.748
C5	0.254	1.437	-0.748
H6	-1.477	0.267	0.000
H7	1.346	-1.037	0.000
H8	0.143	-3.156	0.000
H9	-1.478	-2.263	0.000
H10	-0.403	2.128	1.270
H11	1.191	1.241	1.263
H12	-0.403	2.128	-1.270
H13	1.191	1.241	-1.263

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4748	2.4963	1.5156	1.5156	1.0885	2.1818	3.4829	2.7724	2.2369	2.2362	2.2369	2.2362
C2	1.4748		1.3349	2.5891	2.5891	2.1695	1.0923	2.1174	2.1195	3.4767	2.7715	3.4767	2.7715
C3	2.4963	1.3349		3.7787	3.7787	2.7046	2.0961	1.0863	1.0882	4.5198	4.0009	4.5198	4.0009
C4	1.5156	2.5891	3.7787		1.4962	2.2188	2.8065	4.6549	4.1535	1.0866	1.0871	2.2316	2.2272
C5	1.5156	2.5891	3.7787	1.4962		2.2188	2.8065	4.6549	4.1535	2.2316	2.2272	1.0866	1.0871
H6	1.0885	2.1695	2.7046	2.2188	2.2188		3.1096	3.7870	2.5302	2.4951	3.1079	2.4951	3.1079
H7	2.1818	1.0923	2.0961	2.8065	2.8065	3.1096		2.4362	3.0788	3.8328	2.6093	3.8328	2.6093
H8	3.4829	2.1174	1.0863	4.6549	4.6549	3.7870	2.4362		1.8510	5.4615	4.6929	5.4615	4.6929
H9	2.7724	2.1195	1.0882	4.1535	4.1535	2.5302	3.0788	1.8510		4.6953	4.5822	4.6953	4.5822
H10	2.2369	3.4767	4.5198	1.0866	2.2316	2.4951	3.8328	5.4615	4.6953		1.8246	2.5391	3.1211
H11	2.2362	2.7715	4.0009	1.0871	2.2272	3.1079	2.6093	4.6929	4.5822	1.8246		3.1211	2.5253
H12	2.2369	3.4767	4.5198	2.2316	1.0866	2.4951	3.8328	5.4615	4.6953	2.5391	3.1211		1.8246
H13	2.2362	2.7715	4.0009	2.2272	1.0871	3.1079	2.6093	4.6929	4.5822	3.1211	2.5253	1.8246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.288	C1	C2	H7	115.602
C1	C4	C5	60.422	C1	C4	H10	117.597
C1	C4	H11	117.501	C1	C5	C4	60.422
C1	C5	H12	117.597	C1	C5	H13	117.501
C2	C1	C4	119.945	C2	C1	C5	119.945
C2	C1	H6	114.813	C2	C3	H8	121.635
C2	C3	H9	121.686	C3	C2	H7	119.110
C4	C1	H6	115.908	C4	C5	H12	118.678
C4	C5	H13	118.249	C5	C1	H6	115.908
C5	C4	H10	118.678	C5	C4	H11	118.249
H8	C3	H9	116.679	H10	C4	H11	114.151
H12	C5	H13	114.151

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken
1	C	-0.173
2	C	-0.050
3	C	-0.411
4	C	-0.362
5	C	-0.362
6	H	0.170
7	H	0.146
8	H	0.161
9	H	0.158
10	H	0.182
11	H	0.181
12	H	0.182
13	H	0.181

	x	y	z	Total
	0.048	0.556	0.000	0.558
CHELPG
AIM
ESP

	x	y	z
x	6.964	0.846	0.000
y	0.846	10.437	0.000
z	0.000	0.000	5.362

<r²>	134.240
(<r²>)^1/2	11.586

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)