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	hartrees
Energy at 0K	-195.263289
Energy at 298.15K	-195.271471
HF Energy	-195.263289
Nuclear repulsion energy	163.400668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3115	21.67
2	A'	3262	3114	4.73
3	A'	3185	3041	9.64
4	A'	3174	3030	2.77
5	A'	3167	3024	11.77
6	A'	3152	3009	9.27
7	A'	1734	1655	29.06
8	A'	1511	1442	1.16
9	A'	1470	1403	0.33
10	A'	1367	1305	0.86
11	A'	1319	1259	2.79
12	A'	1242	1186	3.80
13	A'	1235	1179	1.51
14	A'	1064	1016	1.53
15	A'	1006	960	3.96
16	A'	987	942	36.48
17	A'	833	795	0.76
18	A'	772	737	0.11
19	A'	445	425	1.04
20	A'	264	252	1.28
21	A"	3247	3100	0.07
22	A"	3162	3019	18.57
23	A"	1468	1402	1.57
24	A"	1202	1147	0.52
25	A"	1137	1085	1.82
26	A"	1078	1029	4.99
27	A"	1037	990	5.67
28	A"	936	894	1.07
29	A"	927	885	44.20
30	A"	839	801	4.52
31	A"	687	656	4.78
32	A"	312	298	0.80
33	A"	126	121	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.390	0.286	0.000
C2	0.252	-1.037	0.000
C3	-0.386	-2.202	0.000
C4	0.252	1.431	0.747
C5	0.252	1.431	-0.747
H6	-1.475	0.266	0.000
H7	1.342	-1.027	0.000
H8	0.150	-3.144	0.000
H9	-1.470	-2.257	0.000
H10	-0.401	2.122	1.265
H11	1.187	1.232	1.258
H12	-0.401	2.122	-1.265
H13	1.187	1.232	-1.258

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4703	2.4880	1.5111	1.5111	1.0851	2.1733	3.4717	2.7627	2.2303	2.2282	2.2303	2.2282
C2	1.4703		1.3288	2.5787	2.5787	2.1638	1.0897	2.1094	2.1107	3.4652	2.7573	3.4652	2.7573
C3	2.4880	1.3288		3.7642	3.7642	2.6982	2.0898	1.0833	1.0853	4.5059	3.9812	4.5059	3.9812
C4	1.5111	2.5787	3.7642		1.4937	2.2135	2.7906	4.6368	4.1388	1.0831	1.0837	2.2256	2.2208
C5	1.5111	2.5787	3.7642	1.4937		2.2135	2.7906	4.6368	4.1388	2.2256	2.2208	1.0831	1.0837
H6	1.0851	2.1638	2.6982	2.2135	2.2135		3.0996	3.7774	2.5235	2.4899	3.0986	2.4899	3.0986
H7	2.1733	1.0897	2.0898	2.7906	2.7906	3.0996		2.4294	3.0692	3.8152	2.5900	3.8152	2.5900
H8	3.4717	2.1094	1.0833	4.6368	4.6368	3.7774	2.4294		1.8466	5.4438	4.6694	5.4438	4.6694
H9	2.7627	2.1107	1.0853	4.1388	4.1388	2.5235	3.0692	1.8466		4.6822	4.5623	4.6822	4.5623
H10	2.2303	3.4652	4.5059	1.0831	2.2256	2.4899	3.8152	5.4438	4.6822		1.8205	2.5307	3.1114
H11	2.2282	2.7573	3.9812	1.0837	2.2208	3.0986	2.5900	4.6694	4.5623	1.8205		3.1114	2.5158
H12	2.2303	3.4652	4.5059	2.2256	1.0831	2.4899	3.8152	5.4438	4.6822	2.5307	3.1114		1.8205
H13	2.2282	2.7573	3.9812	2.2208	1.0837	3.0986	2.5900	4.6694	4.5623	3.1114	2.5158	1.8205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.387	C1	C2	H7	115.387
C1	C4	C5	60.380	C1	C4	H10	117.625
C1	C4	H11	117.403	C1	C5	C4	60.380
C1	C5	H12	117.625	C1	C5	H13	117.403
C2	C1	C4	119.746	C2	C1	C5	119.746
C2	C1	H6	114.883	C2	C3	H8	121.646
C2	C3	H9	121.603	C3	C2	H7	119.227
C4	C1	H6	116.027	C4	C5	H12	118.605
C4	C5	H13	118.138	C5	C1	H6	116.027
C5	C4	H10	118.605	C5	C4	H11	118.138
H8	C3	H9	116.751	H10	C4	H11	114.323
H12	C5	H13	114.323

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.061
2	C	0.008
3	C	-0.401
4	C	-0.316
5	C	-0.316
6	H	0.120
7	H	0.115
8	H	0.138
9	H	0.130
10	H	0.147
11	H	0.146
12	H	0.147
13	H	0.146

	x	y	z	Total
	0.038	0.556	0.000	0.557
CHELPG
AIM
ESP

	x	y	z
x	7.114	0.856	0.000
y	0.856	10.645	0.000
z	0.000	0.000	5.825

<r²>	133.379
(<r²>)^1/2	11.549

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)