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	hartrees
Energy at 0K	-195.031280
Energy at 298.15K	-195.039292
HF Energy	-195.031280
Nuclear repulsion energy	162.221201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3139	18.37
2	A'	3171	3139	8.63
3	A'	3091	3059	10.63
4	A'	3084	3052	3.48
5	A'	3078	3046	11.53
6	A'	3055	3024	10.34
7	A'	1663	1646	29.84
8	A'	1449	1434	1.00
9	A'	1418	1404	0.24
10	A'	1317	1303	1.03
11	A'	1275	1262	2.77
12	A'	1202	1190	4.72
13	A'	1193	1181	0.52
14	A'	1014	1003	1.55
15	A'	971	961	3.04
16	A'	955	946	35.07
17	A'	807	799	0.65
18	A'	744	737	0.09
19	A'	432	428	1.06
20	A'	256	254	1.22
21	A"	3157	3124	0.06
22	A"	3075	3043	19.09
23	A"	1415	1401	1.31
24	A"	1158	1146	0.49
25	A"	1090	1079	2.15
26	A"	1025	1014	5.12
27	A"	992	982	5.11
28	A"	884	875	1.06
29	A"	872	863	37.16
30	A"	807	799	4.36
31	A"	662	655	4.50
32	A"	301	298	0.71
33	A"	127	125	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.393	0.284	0.000
C2	0.253	-1.041	0.000
C3	-0.386	-2.219	0.000
C4	0.253	1.443	0.752
C5	0.253	1.443	-0.752
H6	-1.487	0.265	0.000
H7	1.352	-1.027	0.000
H8	0.156	-3.167	0.000
H9	-1.479	-2.278	0.000
H10	-0.408	2.135	1.276
H11	1.195	1.241	1.267
H12	-0.408	2.135	-1.276
H13	1.195	1.241	-1.267

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4744	2.5037	1.5245	1.5245	1.0943	2.1828	3.4947	2.7828	2.2482	2.2456	2.2482	2.2456
C2	1.4744		1.3408	2.5950	2.5950	2.1757	1.0992	2.1282	2.1285	3.4863	2.7752	3.4863	2.7752
C3	2.5037	1.3408		3.7928	3.7928	2.7172	2.1084	1.0920	1.0943	4.5377	4.0103	4.5377	4.0103
C4	1.5245	2.5950	3.7928		1.5031	2.2316	2.8057	4.6717	4.1722	1.0919	1.0925	2.2425	2.2368
C5	1.5245	2.5950	3.7928	1.5031		2.2316	2.8057	4.6717	4.1722	2.2425	2.2368	1.0919	1.0925
H6	1.0943	2.1757	2.7172	2.2316	2.2316		3.1192	3.8050	2.5426	2.5078	3.1227	2.5078	3.1227
H7	2.1828	1.0992	2.1084	2.8057	2.8057	3.1192		2.4518	3.0954	3.8375	2.6029	3.8375	2.6029
H8	3.4947	2.1282	1.0920	4.6717	4.6717	3.8050	2.4518		1.8615	5.4827	4.7030	5.4827	4.7030
H9	2.7828	2.1285	1.0943	4.1722	4.1722	2.5426	3.0954	1.8615		4.7167	4.5978	4.7167	4.5978
H10	2.2482	3.4863	4.5377	1.0919	2.2425	2.5078	3.8375	5.4827	4.7167		1.8357	2.5524	3.1367
H11	2.2456	2.7752	4.0103	1.0925	2.2368	3.1227	2.6029	4.7030	4.5978	1.8357		3.1367	2.5345
H12	2.2482	3.4863	4.5377	2.2425	1.0919	2.5078	3.8375	5.4827	4.7167	2.5524	3.1367		1.8357
H13	2.2456	2.7752	4.0103	2.2368	1.0925	3.1227	2.6029	4.7030	4.5978	3.1367	2.5345	1.8357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.519	C1	C2	H7	115.248
C1	C4	C5	60.463	C1	C4	H10	117.511
C1	C4	H11	117.247	C1	C5	C4	60.463
C1	C5	H12	117.511	C1	C5	H13	117.247
C2	C1	C4	119.828	C2	C1	C5	119.828
C2	C1	H6	114.974	C2	C3	H8	121.712
C2	C3	H9	121.547	C3	C2	H7	119.233
C4	C1	H6	115.919	C4	C5	H12	118.719
C4	C5	H13	118.166	C5	C1	H6	115.919
C5	C4	H10	118.719	C5	C4	H11	118.166
H8	C3	H9	116.740	H10	C4	H11	114.360
H12	C5	H13	114.360

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.021
2	C	0.039
3	C	-0.366
4	C	-0.282
5	C	-0.282
6	H	0.093
7	H	0.087
8	H	0.116
9	H	0.108
10	H	0.127
11	H	0.126
12	H	0.127
13	H	0.126

	x	y	z	Total
	0.032	0.611	0.000	0.612
CHELPG
AIM
ESP

	x	y	z
x	7.331	0.814	0.000
y	0.814	11.138	0.000
z	0.000	0.000	5.949

<r²>	135.176
(<r²>)^1/2	11.627

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)