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	hartrees
Energy at 0K	-195.067113
Energy at 298.15K	-195.075287
HF Energy	-195.067113
Nuclear repulsion energy	163.070002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3121	13.57
2	A'	3261	3115	13.23
3	A'	3184	3042	9.64
4	A'	3175	3033	3.11
5	A'	3167	3025	11.82
6	A'	3154	3013	9.18
7	A'	1727	1649	42.17
8	A'	1518	1450	1.78
9	A'	1470	1404	0.32
10	A'	1366	1305	0.96
11	A'	1315	1256	2.78
12	A'	1245	1189	4.44
13	A'	1236	1181	1.81
14	A'	1059	1012	2.00
15	A'	1007	962	5.28
16	A'	985	941	49.96
17	A'	836	799	1.44
18	A'	775	741	0.29
19	A'	447	427	1.26
20	A'	269	257	1.27
21	A"	3247	3102	0.12
22	A"	3162	3021	19.04
23	A"	1468	1403	2.78
24	A"	1199	1145	1.12
25	A"	1128	1078	2.88
26	A"	1074	1026	7.66
27	A"	1020	975	10.83
28	A"	935	893	0.13
29	A"	922	881	66.74
30	A"	841	803	5.14
31	A"	682	651	8.58
32	A"	314	300	1.44
33	A"	123	117	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.390	0.288	0.000
C2	0.254	-1.037	0.000
C3	-0.391	-2.207	0.000
C4	0.254	1.433	0.748
C5	0.254	1.433	-0.748
H6	-1.478	0.267	0.000
H7	1.346	-1.033	0.000
H8	0.147	-3.150	0.000
H9	-1.477	-2.257	0.000
H10	-0.401	2.126	1.268
H11	1.190	1.231	1.261
H12	-0.401	2.126	-1.268
H13	1.190	1.231	-1.261

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4730	2.4948	1.5122	1.5122	1.0880	2.1811	3.4795	2.7672	2.2331	2.2309	2.2331	2.2309
C2	1.4730		1.3358	2.5812	2.5812	2.1681	1.0919	2.1158	2.1178	3.4702	2.7589	3.4702	2.7589
C3	2.4948	1.3358		3.7720	3.7720	2.7028	2.0962	1.0855	1.0877	4.5149	3.9888	4.5149	3.9888
C4	1.5122	2.5812	3.7720		1.4957	2.2177	2.7990	4.6454	4.1443	1.0858	1.0865	2.2295	2.2252
C5	1.5122	2.5812	3.7720	1.4957		2.2177	2.7990	4.6454	4.1443	2.2295	2.2252	1.0858	1.0865
H6	1.0880	2.1681	2.7028	2.2177	2.2177		3.1087	3.7840	2.5243	2.4943	3.1044	2.4943	3.1044
H7	2.1811	1.0919	2.0962	2.7990	2.7990	3.1087		2.4332	3.0770	3.8260	2.5962	3.8260	2.5962
H8	3.4795	2.1158	1.0855	4.6454	4.6454	3.7840	2.4332		1.8534	5.4541	4.6771	5.4541	4.6771
H9	2.7672	2.1178	1.0877	4.1443	4.1443	2.5243	3.0770	1.8534		4.6880	4.5686	4.6880	4.5686
H10	2.2331	3.4702	4.5149	1.0858	2.2295	2.4943	3.8260	5.4541	4.6880		1.8257	2.5351	3.1184
H11	2.2309	2.7589	3.9888	1.0865	2.2252	3.1044	2.5962	4.6771	4.5686	1.8257		3.1184	2.5212
H12	2.2331	3.4702	4.5149	2.2295	1.0858	2.4943	3.8260	5.4541	4.6880	2.5351	3.1184		1.8257
H13	2.2309	2.7589	3.9888	2.2252	1.0865	3.1044	2.5962	4.6771	4.5686	3.1184	2.5212	1.8257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.224	C1	C2	H7	115.707
C1	C4	C5	60.359	C1	C4	H10	117.595
C1	C4	H11	117.353	C1	C5	C4	60.359
C1	C5	H12	117.595	C1	C5	H13	117.353
C2	C1	C4	119.685	C2	C1	C5	119.685
C2	C1	H6	114.853	C2	C3	H8	121.471
C2	C3	H9	121.481	C3	C2	H7	119.069
C4	C1	H6	116.101	C4	C5	H12	118.594
C4	C5	H13	118.161	C5	C1	H6	116.101
C5	C4	H10	118.594	C5	C4	H11	118.161
H8	C3	H9	117.047	H10	C4	H11	114.371
H12	C5	H13	114.371

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBE1PBE/6-31+G**

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	0.155
2	C	-0.181
3	C	-0.376
4	C	-0.451
5	C	-0.451
6	H	0.162
7	H	0.145
8	H	0.155
9	H	0.149
10	H	0.174
11	H	0.173
12	H	0.174
13	H	0.173

	x	y	z	Total
	0.015	0.619	0.000	0.619
CHELPG
AIM
ESP

	x	y	z
x	7.645	1.128	0.000
y	1.128	11.639	0.000
z	0.000	0.000	7.232

<r²>	134.392
(<r²>)^1/2	11.593

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)