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	hartrees
Energy at 0K	-195.054349
Energy at 298.15K	-195.062354
HF Energy	-195.054349
Nuclear repulsion energy	162.185790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3119	32.19
2	A'	3150	3117	15.89
3	A'	3076	3044	14.04
4	A'	3065	3033	5.20
5	A'	3062	3030	19.30
6	A'	3041	3009	12.90
7	A'	1660	1643	35.29
8	A'	1465	1450	1.63
9	A'	1427	1412	0.24
10	A'	1323	1310	0.87
11	A'	1284	1271	3.05
12	A'	1209	1197	4.17
13	A'	1196	1184	1.11
14	A'	1009	998	2.66
15	A'	981	971	5.08
16	A'	951	941	43.87
17	A'	811	803	1.04
18	A'	752	744	0.26
19	A'	436	432	1.41
20	A'	261	259	1.16
21	A"	3136	3103	0.12
22	A"	3058	3026	28.07
23	A"	1428	1413	3.27
24	A"	1167	1154	0.93
25	A"	1086	1075	3.85
26	A"	1020	1009	8.00
27	A"	978	967	9.07
28	A"	881	872	2.47
29	A"	857	848	51.10
30	A"	807	799	6.67
31	A"	657	650	6.81
32	A"	301	298	1.39
33	A"	121	120	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.393	0.284	0.000
C2	0.253	-1.041	0.000
C3	-0.386	-2.220	0.000
C4	0.253	1.443	0.751
C5	0.253	1.443	-0.751
H6	-1.488	0.268	0.000
H7	1.353	-1.033	0.000
H8	0.159	-3.167	0.000
H9	-1.479	-2.281	0.000
H10	-0.409	2.135	1.276
H11	1.194	1.242	1.269
H12	-0.409	2.135	-1.276
H13	1.194	1.242	-1.269

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4748	2.5045	1.5248	1.5248	1.0947	2.1869	3.4952	2.7858	2.2482	2.2465	2.2482	2.2465
C2	1.4748		1.3409	2.5955	2.5955	2.1780	1.0996	2.1277	2.1302	3.4866	2.7765	3.4866	2.7765
C3	2.5045	1.3409		3.7937	3.7937	2.7207	2.1054	1.0924	1.0948	4.5383	4.0115	4.5383	4.0115
C4	1.5248	2.5955	3.7937		1.5026	2.2309	2.8112	4.6718	4.1755	1.0920	1.0926	2.2423	2.2379
C5	1.5248	2.5955	3.7937	1.5026		2.2309	2.8112	4.6718	4.1755	2.2423	2.2379	1.0920	1.0926
H6	1.0947	2.1780	2.7207	2.2309	2.2309		3.1239	3.8089	2.5487	2.5061	3.1227	2.5061	3.1227
H7	2.1869	1.0996	2.1054	2.8112	2.8112	3.1239		2.4454	3.0947	3.8427	2.6096	3.8427	2.6096
H8	3.4952	2.1277	1.0924	4.6718	4.6718	3.8089	2.4454		1.8622	5.4829	4.7031	5.4829	4.7031
H9	2.7858	2.1302	1.0948	4.1755	4.1755	2.5487	3.0947	1.8622		4.7198	4.6007	4.7198	4.6007
H10	2.2482	3.4866	4.5383	1.0920	2.2423	2.5061	3.8427	5.4829	4.7198		1.8347	2.5527	3.1379
H11	2.2465	2.7765	4.0115	1.0926	2.2379	3.1227	2.6096	4.7031	4.6007	1.8347		3.1379	2.5387
H12	2.2482	3.4866	4.5383	2.2423	1.0920	2.5061	3.8427	5.4829	4.7198	2.5527	3.1379		1.8347
H13	2.2465	2.7765	4.0115	2.2379	1.0926	3.1227	2.6096	4.7031	4.6007	3.1379	2.5387	1.8347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.544	C1	C2	H7	115.541
C1	C4	C5	60.481	C1	C4	H10	117.481
C1	C4	H11	117.295	C1	C5	C4	60.481
C1	C5	H12	117.481	C1	C5	H13	117.295
C2	C1	C4	119.825	C2	C1	C5	119.825
C2	C1	H6	115.113	C2	C3	H8	121.612
C2	C3	H9	121.661	C3	C2	H7	118.914
C4	C1	H6	115.816	C4	C5	H12	118.738
C4	C5	H13	118.304	C5	C1	H6	115.816
C5	C4	H10	118.738	C5	C4	H11	118.304
H8	C3	H9	116.727	H10	C4	H11	114.243
H12	C5	H13	114.243

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBEPBEultrafine/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	-0.260
2	C	-0.120
3	C	-0.440
4	C	-0.423
5	C	-0.423
6	H	0.203
7	H	0.172
8	H	0.201
9	H	0.196
10	H	0.225
11	H	0.223
12	H	0.225
13	H	0.223

	x	y	z	Total
	0.025	0.601	0.000	0.601
CHELPG
AIM
ESP

	x	y	z
x	7.564	0.926	0.000
y	0.926	11.508	0.000
z	0.000	0.000	6.245

<r²>	135.658
(<r²>)^1/2	11.647

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)