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	hartrees
Energy at 0K	-195.133389
Energy at 298.15K	-195.141598
HF Energy	-195.133389
Nuclear repulsion energy	163.754700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3117	16.35
2	A'	3241	3115	10.74
3	A'	3169	3046	8.77
4	A'	3152	3030	0.29
5	A'	3151	3029	14.43
6	A'	3133	3011	8.89
7	A'	1720	1653	37.44
8	A'	1506	1447	1.61
9	A'	1465	1408	0.36
10	A'	1363	1310	0.68
11	A'	1317	1266	2.56
12	A'	1243	1194	3.68
13	A'	1231	1183	2.10
14	A'	1054	1013	1.74
15	A'	1006	967	3.61
16	A'	982	944	44.37
17	A'	833	801	1.16
18	A'	773	743	0.17
19	A'	447	430	1.18
20	A'	267	257	1.19
21	A"	3228	3102	0.11
22	A"	3147	3025	19.26
23	A"	1463	1406	2.73
24	A"	1199	1152	0.83
25	A"	1131	1087	2.30
26	A"	1075	1034	6.49
27	A"	1028	988	8.04
28	A"	938	901	8.23
29	A"	925	889	46.47
30	A"	839	806	5.00
31	A"	687	660	6.90
32	A"	314	302	1.05
33	A"	127	122	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.391	0.286	0.000
C2	0.252	-1.033	0.000
C3	-0.386	-2.197	0.000
C4	0.252	1.427	0.745
C5	0.252	1.427	-0.745
H6	-1.474	0.266	0.000
H7	1.341	-1.026	0.000
H8	0.152	-3.136	0.000
H9	-1.469	-2.249	0.000
H10	-0.400	2.118	1.262
H11	1.185	1.224	1.255
H12	-0.400	2.118	-1.262
H13	1.185	1.224	-1.255

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4670	2.4825	1.5071	1.5071	1.0839	2.1721	3.4643	2.7542	2.2250	2.2220	2.2250	2.2220
C2	1.4670		1.3271	2.5707	2.5707	2.1607	1.0887	2.1052	2.1071	3.4567	2.7458	3.4567	2.7458
C3	2.4825	1.3271		3.7544	3.7544	2.6928	2.0862	1.0822	1.0845	4.4958	3.9678	4.4958	3.9678
C4	1.5071	2.5707	3.7544		1.4902	2.2099	2.7854	4.6247	4.1266	1.0816	1.0822	2.2206	2.2165
C5	1.5071	2.5707	3.7544	1.4902		2.2099	2.7854	4.6247	4.1266	2.2206	2.2165	1.0816	1.0822
H6	1.0839	2.1607	2.6928	2.2099	2.2099		3.0974	3.7708	2.5147	2.4852	3.0923	2.4852	3.0923
H7	2.1721	1.0887	2.0862	2.7854	2.7854	3.0974		2.4219	3.0644	3.8090	2.5810	3.8090	2.5810
H8	3.4643	2.1052	1.0822	4.6247	4.6247	3.7708	2.4219		1.8480	5.4317	4.6530	5.4317	4.6530
H9	2.7542	2.1071	1.0845	4.1266	4.1266	2.5147	3.0644	1.8480		4.6695	4.5470	4.6695	4.5470
H10	2.2250	3.4567	4.4958	1.0816	2.2206	2.4852	3.8090	5.4317	4.6695		1.8197	2.5237	3.1060
H11	2.2220	2.7458	3.9678	1.0822	2.2165	3.0923	2.5810	4.6530	4.5470	1.8197		3.1060	2.5107
H12	2.2250	3.4567	4.4958	2.2206	1.0816	2.4852	3.8090	5.4317	4.6695	2.5237	3.1060		1.8197
H13	2.2220	2.7458	3.9678	2.2165	1.0822	3.0923	2.5810	4.6530	4.5470	3.1060	2.5107	1.8197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.287	C1	C2	H7	115.604
C1	C4	C5	60.370	C1	C4	H10	117.579
C1	C4	H11	117.272	C1	C5	C4	60.370
C1	C5	H12	117.579	C1	C5	H13	117.272
C2	C1	C4	119.608	C2	C1	C5	119.608
C2	C1	H6	114.952	C2	C3	H8	121.474
C2	C3	H9	121.464	C3	C2	H7	119.109
C4	C1	H6	116.103	C4	C5	H12	118.538
C4	C5	H13	118.130	C5	C1	H6	116.103
C5	C4	H10	118.538	C5	C4	H11	118.130
H8	C3	H9	117.062	H10	C4	H11	114.479
H12	C5	H13	114.479

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: HSEh1PBE/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	-0.010
2	C	-0.091
3	C	-0.303
4	C	-0.223
5	C	-0.223
6	H	0.101
7	H	0.108
8	H	0.111
9	H	0.106
10	H	0.107
11	H	0.105
12	H	0.107
13	H	0.105

	x	y	z	Total
	0.020	0.595	0.000	0.596
CHELPG
AIM
ESP

	x	y	z
x	7.708	0.987	0.000
y	0.987	11.500	0.000
z	0.000	0.000	6.763

<r²>	133.263
(<r²>)^1/2	11.544

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)