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	hartrees
Energy at 0K	-195.113694
Energy at 298.15K	-195.121888
HF Energy	-195.113694
Nuclear repulsion energy	163.400578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3114	25.02
2	A'	3242	3114	7.29
3	A'	3168	3043	9.97
4	A'	3154	3029	2.97
5	A'	3149	3025	13.10
6	A'	3134	3010	9.88
7	A'	1723	1655	35.15
8	A'	1509	1449	1.93
9	A'	1463	1405	0.27
10	A'	1362	1308	0.85
11	A'	1314	1262	2.62
12	A'	1241	1192	3.44
13	A'	1232	1183	2.21
14	A'	1053	1011	1.97
15	A'	1005	965	5.01
16	A'	983	944	45.71
17	A'	833	800	1.16
18	A'	774	743	0.20
19	A'	448	430	1.27
20	A'	268	258	1.18
21	A"	3227	3100	0.11
22	A"	3145	3020	20.40
23	A"	1461	1403	3.72
24	A"	1197	1149	0.99
25	A"	1128	1083	3.19
26	A"	1069	1027	8.00
27	A"	1025	985	8.20
28	A"	933	896	1.43
29	A"	921	885	56.29
30	A"	838	804	5.59
31	A"	685	658	6.98
32	A"	314	302	1.27
33	A"	125	120	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.391	0.286	0.000
C2	0.253	-1.036	0.000
C3	-0.387	-2.202	0.000
C4	0.253	1.431	0.747
C5	0.253	1.431	-0.747
H6	-1.477	0.267	0.000
H7	1.343	-1.028	0.000
H8	0.151	-3.143	0.000
H9	-1.472	-2.253	0.000
H10	-0.401	2.122	1.265
H11	1.187	1.227	1.258
H12	-0.401	2.122	-1.265
H13	1.187	1.227	-1.258

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4703	2.4877	1.5107	1.5107	1.0860	2.1761	3.4715	2.7597	2.2298	2.2271	2.2298	2.2271
C2	1.4703		1.3299	2.5767	2.5767	2.1652	1.0906	2.1097	2.1111	3.4640	2.7524	3.4640	2.7524
C3	2.4877	1.3299		3.7629	3.7629	2.6984	2.0906	1.0840	1.0863	4.5051	3.9769	4.5051	3.9769
C4	1.5107	2.5767	3.7629		1.4935	2.2147	2.7911	4.6350	4.1355	1.0837	1.0844	2.2256	2.2213
C5	1.5107	2.5767	3.7629	1.4935		2.2147	2.7911	4.6350	4.1355	2.2256	2.2213	1.0837	1.0844
H6	1.0860	2.1652	2.6984	2.2147	2.2147		3.1033	3.7783	2.5200	2.4903	3.0990	2.4903	3.0990
H7	2.1761	1.0906	2.0906	2.7911	2.7911	3.1033		2.4277	3.0702	3.8165	2.5869	3.8165	2.5869
H8	3.4715	2.1097	1.0840	4.6350	4.6350	3.7783	2.4277		1.8508	5.4429	4.6639	5.4429	4.6639
H9	2.7597	2.1111	1.0863	4.1355	4.1355	2.5200	3.0702	1.8508		4.6789	4.5569	4.6789	4.5569
H10	2.2298	3.4640	4.5051	1.0837	2.2256	2.4903	3.8165	5.4429	4.6789		1.8230	2.5302	3.1129
H11	2.2271	2.7524	3.9769	1.0844	2.2213	3.0990	2.5869	4.6639	4.5569	1.8230		3.1129	2.5164
H12	2.2298	3.4640	4.5051	2.2256	1.0837	2.4903	3.8165	5.4429	4.6789	2.5302	3.1129		1.8230
H13	2.2271	2.7524	3.9769	2.2213	1.0844	3.0990	2.5869	4.6639	4.5569	3.1129	2.5164	1.8230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.280	C1	C2	H7	115.576
C1	C4	C5	60.377	C1	C4	H10	117.562
C1	C4	H11	117.282	C1	C5	C4	60.377
C1	C5	H12	117.562	C1	C5	H13	117.282
C2	C1	C4	119.616	C2	C1	C5	119.616
C2	C1	H6	114.956	C2	C3	H8	121.509
C2	C3	H9	121.464	C3	C2	H7	119.144
C4	C1	H6	116.096	C4	C5	H12	118.576
C4	C5	H13	118.141	C5	C1	H6	116.096
C5	C4	H10	118.576	C5	C4	H11	118.141
H8	C3	H9	117.027	H10	C4	H11	114.449
H12	C5	H13	114.449

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: HSEh1PBE/6-311G**

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	-0.230
2	C	-0.076
3	C	-0.233
4	C	-0.241
5	C	-0.241
6	H	0.127
7	H	0.097
8	H	0.117
9	H	0.111
10	H	0.143
11	H	0.141
12	H	0.143
13	H	0.141

	x	y	z	Total
	0.025	0.561	0.000	0.562
CHELPG
AIM
ESP

	x	y	z
x	7.398	0.974	0.000
y	0.974	11.082	0.000
z	0.000	0.000	6.191

<r²>	133.692
(<r²>)^1/2	11.563

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)