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	hartrees
Energy at 0K	-195.134932
Energy at 298.15K	-195.143138
HF Energy	-195.134932
Nuclear repulsion energy	163.754710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3118	15.93
2	A'	3240	3116	9.27
3	A'	3168	3047	7.97
4	A'	3152	3031	1.30
5	A'	3150	3030	12.68
6	A'	3132	3012	8.21
7	A'	1716	1650	42.93
8	A'	1505	1447	1.62
9	A'	1464	1408	0.35
10	A'	1361	1309	0.68
11	A'	1315	1265	2.33
12	A'	1242	1194	3.79
13	A'	1230	1183	2.19
14	A'	1052	1011	1.72
15	A'	1005	966	3.39
16	A'	981	943	45.51
17	A'	832	801	1.22
18	A'	771	742	0.19
19	A'	447	430	1.17
20	A'	267	257	1.21
21	A"	3226	3103	0.13
22	A"	3146	3026	18.16
23	A"	1462	1406	2.92
24	A"	1197	1152	0.92
25	A"	1129	1086	2.27
26	A"	1074	1033	6.10
27	A"	1027	988	8.94
28	A"	937	901	13.43
29	A"	924	889	42.23
30	A"	837	805	4.31
31	A"	687	660	7.74
32	A"	315	303	1.00
33	A"	127	122	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.391	0.286	0.000
C2	0.252	-1.033	0.000
C3	-0.385	-2.197	0.000
C4	0.252	1.427	0.745
C5	0.252	1.427	-0.745
H6	-1.475	0.266	0.000
H7	1.341	-1.025	0.000
H8	0.153	-3.136	0.000
H9	-1.469	-2.249	0.000
H10	-0.400	2.118	1.262
H11	1.185	1.223	1.255
H12	-0.400	2.118	-1.262
H13	1.185	1.223	-1.255

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4667	2.4827	1.5072	1.5072	1.0838	2.1720	3.4642	2.7547	2.2249	2.2218	2.2249	2.2218
C2	1.4667		1.3277	2.5701	2.5701	2.1608	1.0886	2.1054	2.1076	3.4560	2.7446	3.4560	2.7446
C3	2.4827	1.3277		3.7545	3.7545	2.6935	2.0863	1.0821	1.0845	4.4958	3.9671	4.4958	3.9671
C4	1.5072	2.5701	3.7545		1.4903	2.2099	2.7849	4.6242	4.1272	1.0816	1.0822	2.2207	2.2164
C5	1.5072	2.5701	3.7545	1.4903		2.2099	2.7849	4.6242	4.1272	2.2207	2.2164	1.0816	1.0822
H6	1.0838	2.1608	2.6935	2.2099	2.2099		3.0976	3.7714	2.5159	2.4849	3.0921	2.4849	3.0921
H7	2.1720	1.0886	2.0863	2.7849	2.7849	3.0976		2.4213	3.0645	3.8085	2.5799	3.8085	2.5799
H8	3.4642	2.1054	1.0821	4.6242	4.6242	3.7714	2.4213		1.8481	5.4312	4.6516	5.4312	4.6516
H9	2.7547	2.1076	1.0845	4.1272	4.1272	2.5159	3.0645	1.8481		4.6699	4.5468	4.6699	4.5468
H10	2.2249	3.4560	4.4958	1.0816	2.2207	2.4849	3.8085	5.4312	4.6699		1.8199	2.5240	3.1062
H11	2.2218	2.7446	3.9671	1.0822	2.2164	3.0921	2.5799	4.6516	4.5468	1.8199		3.1062	2.5104
H12	2.2249	3.4560	4.4958	2.2207	1.0816	2.4849	3.8085	5.4312	4.6699	2.5240	3.1062		1.8199
H13	2.2218	2.7446	3.9671	2.2164	1.0822	3.0921	2.5799	4.6516	4.5468	3.1062	2.5104	1.8199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.293	C1	C2	H7	115.633
C1	C4	C5	60.370	C1	C4	H10	117.559
C1	C4	H11	117.245	C1	C5	C4	60.370
C1	C5	H12	117.559	C1	C5	H13	117.245
C2	C1	C4	119.579	C2	C1	C5	119.579
C2	C1	H6	114.989	C2	C3	H8	121.444
C2	C3	H9	121.470	C3	C2	H7	119.074
C4	C1	H6	116.103	C4	C5	H12	118.546
C4	C5	H13	118.120	C5	C1	H6	116.103
C5	C4	H10	118.546	C5	C4	H11	118.120
H8	C3	H9	117.085	H10	C4	H11	114.507
H12	C5	H13	114.507

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: HSEh1PBE/aug-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	0.488
2	C	-0.215
3	C	-1.004
4	C	-0.592
5	C	-0.592
6	H	0.153
7	H	0.300
8	H	0.338
9	H	0.147
10	H	0.230
11	H	0.259
12	H	0.230
13	H	0.259

	x	y	z	Total
	0.007	0.632	0.000	0.632
CHELPG
AIM
ESP

	x	y	z
x	8.098	1.027	0.000
y	1.027	12.054	0.000
z	0.000	0.000	7.765

<r²>	133.359
(<r²>)^1/2	11.548

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)