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	hartrees
Energy at 0K	-195.236516
Energy at 298.15K	-195.244605
HF Energy	-195.236516
Nuclear repulsion energy	162.914791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3121	26.25
2	A'	3166	3118	16.07
3	A'	3095	3048	12.76
4	A'	3081	3034	3.09
5	A'	3080	3033	19.50
6	A'	3059	3012	11.14
7	A'	1654	1629	42.94
8	A'	1470	1448	1.03
9	A'	1439	1417	0.43
10	A'	1330	1309	1.78
11	A'	1296	1276	2.42
12	A'	1214	1196	4.56
13	A'	1193	1175	1.10
14	A'	1021	1006	2.09
15	A'	990	974	2.74
16	A'	950	936	43.88
17	A'	815	803	1.07
18	A'	755	744	0.14
19	A'	441	434	1.29
20	A'	268	264	1.23
21	A"	3154	3106	0.12
22	A"	3077	3030	27.38
23	A"	1441	1419	1.38
24	A"	1175	1157	0.89
25	A"	1102	1085	2.38
26	A"	1043	1027	5.45
27	A"	994	979	10.36
28	A"	894	880	1.59
29	A"	883	869	46.19
30	A"	813	800	5.83
31	A"	665	655	7.16
32	A"	308	303	0.98
33	A"	119	117	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.392	0.285	0.000
C2	0.253	-1.038	0.000
C3	-0.388	-2.210	0.000
C4	0.253	1.437	0.749
C5	0.253	1.437	-0.749
H6	-1.479	0.266	0.000
H7	1.345	-1.029	0.000
H8	0.152	-3.152	0.000
H9	-1.474	-2.264	0.000
H10	-0.404	2.126	1.269
H11	1.188	1.232	1.261
H12	-0.404	2.126	-1.269
H13	1.188	1.232	-1.261

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4715	2.4954	1.5177	1.5177	1.0870	2.1782	3.4801	2.7690	2.2358	2.2324	2.2358	2.2324
C2	1.4715		1.3367	2.5850	2.5850	2.1680	1.0919	2.1173	2.1186	3.4712	2.7596	3.4712	2.7596
C3	2.4954	1.3367		3.7780	3.7780	2.7065	2.0974	1.0856	1.0879	4.5183	3.9906	4.5183	3.9906
C4	1.5177	2.5850	3.7780		1.4976	2.2204	2.7988	4.6508	4.1519	1.0850	1.0854	2.2309	2.2260
C5	1.5177	2.5850	3.7780	1.4976		2.2204	2.7988	4.6508	4.1519	2.2309	2.2260	1.0850	1.0854
H6	1.0870	2.1680	2.7065	2.2204	2.2204		3.1069	3.7877	2.5301	2.4946	3.1040	2.4946	3.1040
H7	2.1782	1.0919	2.0974	2.7988	2.7988	3.1069		2.4356	3.0781	3.8240	2.5938	3.8240	2.5938
H8	3.4801	2.1173	1.0856	4.6508	4.6508	3.7877	2.4356		1.8534	5.4570	4.6784	5.4570	4.6784
H9	2.7690	2.1186	1.0879	4.1519	4.1519	2.5301	3.0781	1.8534		4.6931	4.5716	4.6931	4.5716
H10	2.2358	3.4712	4.5183	1.0850	2.2309	2.4946	3.8240	5.4570	4.6931		1.8257	2.5371	3.1196
H11	2.2324	2.7596	3.9906	1.0854	2.2260	3.1040	2.5938	4.6784	4.5716	1.8257		3.1196	2.5219
H12	2.2358	3.4712	4.5183	2.2309	1.0850	2.4946	3.8240	5.4570	4.6931	2.5371	3.1196		1.8257
H13	2.2324	2.7596	3.9906	2.2260	1.0854	3.1040	2.5938	4.6784	4.5716	3.1196	2.5219	1.8257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.330	C1	C2	H7	115.567
C1	C4	C5	60.438	C1	C4	H10	117.451
C1	C4	H11	117.126	C1	C5	C4	60.438
C1	C5	H12	117.451	C1	C5	H13	117.126
C2	C1	C4	119.707	C2	C1	C5	119.707
C2	C1	H6	115.030	C2	C3	H8	121.522
C2	C3	H9	121.465	C3	C2	H7	119.102
C4	C1	H6	115.979	C4	C5	H12	118.624
C4	C5	H13	118.157	C5	C1	H6	115.979
C5	C4	H10	118.624	C5	C4	H11	118.157
H8	C3	H9	117.013	H10	C4	H11	114.541
H12	C5	H13	114.541

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B97D3/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	0.622
2	C	-0.132
3	C	-0.826
4	C	-0.431
5	C	-0.431
6	H	0.054
7	H	0.210
8	H	0.242
9	H	0.050
10	H	0.140
11	H	0.181
12	H	0.140
13	H	0.181

	x	y	z	Total
	0.005	0.677	0.000	0.677
CHELPG
AIM
ESP

	x	y	z
x	8.386	1.042	0.000
y	1.042	12.653	0.000
z	0.000	0.000	8.066

<r²>	134.763
(<r²>)^1/2	11.609

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)