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	hartrees
Energy at 0K	-195.061050
Energy at 298.15K	-195.069214
HF Energy	-195.061050
Nuclear repulsion energy	162.848186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3139	11.23
2	A'	3256	3131	10.65
3	A'	3179	3056	8.82
4	A'	3166	3044	1.76
5	A'	3156	3035	10.44
6	A'	3148	3027	8.17
7	A'	1736	1669	32.86
8	A'	1495	1438	1.37
9	A'	1445	1389	0.08
10	A'	1353	1301	1.14
11	A'	1301	1251	2.74
12	A'	1236	1188	2.98
13	A'	1230	1183	2.61
14	A'	1050	1009	2.06
15	A'	996	957	4.63
16	A'	985	947	39.96
17	A'	832	800	1.04
18	A'	767	737	0.19
19	A'	447	430	1.08
20	A'	268	257	1.26
21	A"	3242	3117	0.10
22	A"	3151	3029	15.06
23	A"	1432	1377	2.58
24	A"	1184	1138	0.76
25	A"	1118	1075	2.45
26	A"	1056	1016	5.38
27	A"	1020	981	6.53
28	A"	933	897	1.98
29	A"	915	880	45.69
30	A"	833	801	3.89
31	A"	680	654	5.41
32	A"	311	299	0.94
33	A"	124	119	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.391	0.287	0.000
C2	0.253	-1.037	0.000
C3	-0.388	-2.208	0.000
C4	0.253	1.434	0.748
C5	0.253	1.434	-0.748
H6	-1.485	0.266	0.000
H7	1.351	-1.031	0.000
H8	0.156	-3.154	0.000
H9	-1.481	-2.260	0.000
H10	-0.406	2.130	1.270
H11	1.195	1.230	1.263
H12	-0.406	2.130	-1.270
H13	1.195	1.230	-1.263

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4728	2.4953	1.5133	1.5133	1.0935	2.1847	3.4848	2.7703	2.2380	2.2360	2.2380	2.2360
C2	1.4728		1.3354	2.5818	2.5818	2.1721	1.0978	2.1195	2.1222	3.4752	2.7606	3.4752	2.7606
C3	2.4953	1.3354		3.7732	3.7732	2.7061	2.1005	1.0917	1.0940	4.5201	3.9902	4.5201	3.9902
C4	1.5133	2.5818	3.7732		1.4958	2.2234	2.8000	4.6500	4.1487	1.0917	1.0925	2.2341	2.2300
C5	1.5133	2.5818	3.7732	1.4958		2.2234	2.8000	4.6500	4.1487	2.2341	2.2300	1.0917	1.0925
H6	1.0935	2.1721	2.7061	2.2234	2.2234		3.1181	3.7935	2.5257	2.4998	3.1150	2.4998	3.1150
H7	2.1847	1.0978	2.1005	2.8000	2.8000	3.1181		2.4367	3.0875	3.8329	2.5944	3.8329	2.5944
H8	3.4848	2.1195	1.0917	4.6500	4.6500	3.7935	2.4367		1.8659	5.4637	4.6793	5.4637	4.6793
H9	2.7703	2.1222	1.0940	4.1487	4.1487	2.5257	3.0875	1.8659		4.6942	4.5753	4.6942	4.5753
H10	2.2380	3.4752	4.5201	1.0917	2.2341	2.4998	3.8329	5.4637	4.6942		1.8366	2.5401	3.1291
H11	2.2360	2.7606	3.9902	1.0925	2.2300	3.1150	2.5944	4.6793	4.5753	1.8366		3.1291	2.5267
H12	2.2380	3.4752	4.5201	2.2341	1.0917	2.4998	3.8329	5.4637	4.6942	2.5401	3.1291		1.8366
H13	2.2360	2.7606	3.9902	2.2300	1.0925	3.1150	2.5944	4.6793	4.5753	3.1291	2.5267	1.8366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.323	C1	C2	H7	115.629
C1	C4	C5	60.382	C1	C4	H10	117.516
C1	C4	H11	117.293	C1	C5	C4	60.382
C1	C5	H12	117.516	C1	C5	H13	117.293
C2	C1	C4	119.669	C2	C1	C5	119.669
C2	C1	H6	114.846	C2	C3	H8	121.358
C2	C3	H9	121.422	C3	C2	H7	119.049
C4	C1	H6	116.137	C4	C5	H12	118.574
C4	C5	H13	118.152	C5	C1	H6	116.137
C5	C4	H10	118.574	C5	C4	H11	118.152
H8	C3	H9	117.221	H10	C4	H11	114.462
H12	C5	H13	114.462

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.119
2	C	-0.032
3	C	-0.039
4	C	-0.045
5	C	-0.045
6	H	0.008
7	H	0.002
8	H	0.039
9	H	0.031
10	H	0.052
11	H	0.049
12	H	0.052
13	H	0.049

	x	y	z	Total
	0.027	0.558	0.000	0.559
CHELPG
AIM
ESP

	x	y	z
x	7.346	0.913	0.000
y	0.913	10.925	0.000
z	0.000	0.000	5.836

<r²>	134.340
(<r²>)^1/2	11.591

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)