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	hartrees
Energy at 0K	-195.054359
Energy at 298.15K	-195.062369
HF Energy	-195.054359
Nuclear repulsion energy	162.178922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3121	30.92
2	A'	3151	3118	17.11
3	A'	3077	3045	14.10
4	A'	3066	3034	5.11
5	A'	3063	3031	19.24
6	A'	3042	3010	13.08
7	A'	1660	1643	35.21
8	A'	1465	1450	1.59
9	A'	1427	1412	0.26
10	A'	1324	1310	0.85
11	A'	1284	1271	3.03
12	A'	1209	1197	4.37
13	A'	1197	1184	1.02
14	A'	1009	998	2.46
15	A'	981	971	5.04
16	A'	951	941	44.01
17	A'	811	802	1.04
18	A'	753	745	0.24
19	A'	436	431	1.39
20	A'	262	259	1.16
21	A"	3137	3104	0.10
22	A"	3059	3027	28.11
23	A"	1428	1413	3.27
24	A"	1167	1154	0.92
25	A"	1087	1076	3.85
26	A"	1020	1009	8.14
27	A"	978	968	9.12
28	A"	882	873	2.48
29	A"	857	848	50.81
30	A"	808	799	6.71
31	A"	657	650	6.88
32	A"	301	298	1.41
33	A"	123	122	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.392	0.284	0.000
C2	0.253	-1.042	0.000
C3	-0.387	-2.220	0.000
C4	0.253	1.443	0.751
C5	0.253	1.443	-0.751
H6	-1.487	0.267	0.000
H7	1.353	-1.034	0.000
H8	0.157	-3.167	0.000
H9	-1.480	-2.280	0.000
H10	-0.409	2.135	1.276
H11	1.194	1.243	1.269
H12	-0.409	2.135	-1.276
H13	1.194	1.243	-1.269

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4749	2.5044	1.5247	1.5247	1.0947	2.1869	3.4952	2.7857	2.2480	2.2466	2.2480	2.2466
C2	1.4749		1.3409	2.5963	2.5963	2.1775	1.0995	2.1277	2.1302	3.4870	2.7781	3.4870	2.7781
C3	2.5044	1.3409		3.7941	3.7941	2.7198	2.1056	1.0925	1.0948	4.5381	4.0131	4.5381	4.0131
C4	1.5247	2.5963	3.7941		1.5025	2.2306	2.8125	4.6726	4.1755	1.0921	1.0926	2.2423	2.2378
C5	1.5247	2.5963	3.7941	1.5025		2.2306	2.8125	4.6726	4.1755	2.2423	2.2378	1.0921	1.0926
H6	1.0947	2.1775	2.7198	2.2306	2.2306		3.1235	3.8079	2.5476	2.5056	3.1227	2.5056	3.1227
H7	2.1869	1.0995	2.1056	2.8125	2.8125	3.1235		2.4456	3.0948	3.8437	2.6117	3.8437	2.6117
H8	3.4952	2.1277	1.0925	4.6726	4.6726	3.8079	2.4456		1.8622	5.4830	4.7052	5.4830	4.7052
H9	2.7857	2.1302	1.0948	4.1755	4.1755	2.5476	3.0948	1.8622		4.7190	4.6019	4.7190	4.6019
H10	2.2480	3.4870	4.5381	1.0921	2.2423	2.5056	3.8437	5.4830	4.7190		1.8347	2.5526	3.1378
H11	2.2466	2.7781	4.0131	1.0926	2.2378	3.1227	2.6117	4.7052	4.6019	1.8347		3.1378	2.5384
H12	2.2480	3.4870	4.5381	2.2423	1.0921	2.5056	3.8437	5.4830	4.7190	2.5526	3.1378		1.8347
H13	2.2466	2.7781	4.0131	2.2378	1.0926	3.1227	2.6117	4.7052	4.6019	3.1378	2.5384	1.8347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.533	C1	C2	H7	115.537
C1	C4	C5	60.479	C1	C4	H10	117.476
C1	C4	H11	117.318	C1	C5	C4	60.479
C1	C5	H12	117.476	C1	C5	H13	117.318
C2	C1	C4	119.884	C2	C1	C5	119.884
C2	C1	H6	115.064	C2	C3	H8	121.610
C2	C3	H9	121.666	C3	C2	H7	118.930
C4	C1	H6	115.795	C4	C5	H12	118.736
C4	C5	H13	118.298	C5	C1	H6	115.795
C5	C4	H10	118.736	C5	C4	H11	118.298
H8	C3	H9	116.725	H10	C4	H11	114.239
H12	C5	H13	114.239

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBEPBE/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	0.600	0.000	0.601
CHELPG
AIM
ESP

	x	y	z
x	7.565	0.928	0.000
y	0.928	11.508	0.000
z	0.000	0.000	6.245

<r²>	135.683
(<r²>)^1/2	11.648

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)