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	hartrees
Energy at 0K	-194.118850
Energy at 298.15K	-194.127108
HF Energy	-194.118850
Nuclear repulsion energy	162.724654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3093	5.24
2	A'	3257	3085	8.35
3	A'	3191	3022	2.78
4	A'	3174	3006	1.35
5	A'	3173	3006	5.02
6	A'	3126	2961	5.42
7	A'	1740	1648	23.92
8	A'	1537	1456	2.49
9	A'	1519	1439	0.23
10	A'	1384	1311	1.08
11	A'	1374	1301	1.26
12	A'	1268	1201	2.97
13	A'	1207	1144	2.52
14	A'	1093	1035	12.40
15	A'	1053	997	5.38
16	A'	962	911	37.15
17	A'	837	793	1.90
18	A'	791	749	0.45
19	A'	463	438	1.56
20	A'	279	264	0.69
21	A"	3250	3079	0.01
22	A"	3169	3002	7.99
23	A"	1513	1434	5.12
24	A"	1215	1151	1.76
25	A"	1165	1103	1.06
26	A"	1121	1062	15.06
27	A"	1063	1007	2.63
28	A"	998	945	57.92
29	A"	949	899	9.77
30	A"	844	799	12.70
31	A"	703	666	6.53
32	A"	333	315	1.88
33	A"	108	102	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.418	0.287	0.000
C2	0.254	-1.030	0.000
C3	-0.368	-2.208	0.000
C4	0.254	1.431	0.758
C5	0.254	1.431	-0.758
H6	-1.502	0.262	0.000
H7	1.343	-0.990	0.000
H8	0.181	-3.141	0.000
H9	-1.451	-2.277	0.000
H10	-0.389	2.139	1.265
H11	1.181	1.203	1.268
H12	-0.389	2.139	-1.265
H13	1.181	1.203	-1.268

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4786	2.4948	1.5283	1.5283	1.0837	2.1753	3.4802	2.7634	2.2432	2.2373	2.2432	2.2373
C2	1.4786		1.3311	2.5755	2.5755	2.1800	1.0900	2.1122	2.1116	3.4725	2.7304	3.4725	2.7304
C3	2.4948	1.3311		3.7683	3.7683	2.7177	2.0997	1.0834	1.0855	4.5269	3.9544	4.5269	3.9544
C4	1.5283	2.5755	3.7683		1.5165	2.2410	2.7609	4.6354	4.1504	1.0821	1.0828	2.2378	2.2404
C5	1.5283	2.5755	3.7683	1.5165		2.2410	2.7609	4.6354	4.1504	2.2378	2.2404	1.0821	1.0828
H6	1.0837	2.1800	2.7177	2.2410	2.2410		3.1081	3.7972	2.5393	2.5220	3.1129	2.5220	3.1129
H7	2.1753	1.0900	2.0997	2.7609	2.7609	3.1081		2.4448	3.0759	3.7934	2.5382	3.7934	2.5382
H8	3.4802	2.1122	1.0834	4.6354	4.6354	3.7972	2.4448		1.8476	5.4597	4.6345	5.4597	4.6345
H9	2.7634	2.1116	1.0855	4.1504	4.1504	2.5393	3.0759	1.8476		4.7143	4.5432	4.7143	4.5432
H10	2.2432	3.4725	4.5269	1.0821	2.2378	2.5220	3.7934	5.4597	4.7143		1.8281	2.5299	3.1240
H11	2.2373	2.7304	3.9544	1.0828	2.2404	3.1129	2.5382	4.6345	4.5432	1.8281		3.1240	2.5366
H12	2.2432	3.4725	4.5269	2.2378	1.0821	2.5220	3.7934	5.4597	4.7143	2.5299	3.1240		1.8281
H13	2.2373	2.7304	3.9544	2.2404	1.0828	3.1129	2.5382	4.6345	4.5432	3.1240	2.5366	1.8281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.142	C1	C2	H7	114.905
C1	C4	C5	60.255	C1	C4	H10	117.456
C1	C4	H11	116.899	C1	C5	C4	60.255
C1	C5	H12	117.456	C1	C5	H13	116.899
C2	C1	C4	117.847	C2	C1	C5	117.847
C2	C1	H6	115.738	C2	C3	H8	121.704
C2	C3	H9	121.469	C3	C2	H7	119.954
C4	C1	H6	117.157	C4	C5	H12	117.921
C4	C5	H13	118.102	C5	C1	H6	117.157
C5	C4	H10	117.921	C5	C4	H11	118.102
H8	C3	H9	116.827	H10	C4	H11	115.217
H12	C5	H13	115.217

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: M06-2X/3-21G*

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	-0.363
2	C	-0.135
3	C	-0.399
4	C	-0.383
5	C	-0.383
6	H	0.214
7	H	0.192
8	H	0.195
9	H	0.189
10	H	0.221
11	H	0.216
12	H	0.221
13	H	0.216

	x	y	z	Total
	0.031	0.462	0.000	0.463
CHELPG
AIM
ESP

	x	y	z
x	6.421	0.842	0.000
y	0.842	9.642	0.000
z	0.000	0.000	4.804

<r²>	134.082
(<r²>)^1/2	11.579

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)