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	hartrees
Energy at 0K	-195.086683
Energy at 298.15K	-195.094717
HF Energy	-195.086683
Nuclear repulsion energy	162.593469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3134	17.27
2	A'	3153	3132	12.62
3	A'	3080	3059	10.28
4	A'	3067	3046	0.27
5	A'	3066	3045	16.81
6	A'	3042	3021	9.88
7	A'	1651	1640	37.85
8	A'	1450	1440	1.24
9	A'	1417	1407	0.30
10	A'	1315	1306	0.87
11	A'	1276	1267	2.74
12	A'	1202	1194	4.42
13	A'	1189	1181	1.16
14	A'	1008	1001	2.43
15	A'	974	967	2.89
16	A'	948	941	42.61
17	A'	807	802	1.08
18	A'	747	742	0.18
19	A'	435	432	1.27
20	A'	259	257	1.13
21	A"	3140	3119	0.09
22	A"	3064	3043	21.21
23	A"	1416	1406	2.14
24	A"	1158	1150	0.79
25	A"	1086	1079	2.77
26	A"	1028	1021	6.44
27	A"	984	977	7.89
28	A"	885	879	4.01
29	A"	874	868	42.74
30	A"	805	799	5.81
31	A"	660	656	6.27
32	A"	302	300	1.00
33	A"	123	122	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.393	0.284	0.000
C2	0.253	-1.038	0.000
C3	-0.386	-2.214	0.000
C4	0.253	1.439	0.750
C5	0.253	1.439	-0.750
H6	-1.484	0.266	0.000
H7	1.350	-1.029	0.000
H8	0.158	-3.158	0.000
H9	-1.477	-2.270	0.000
H10	-0.407	2.131	1.272
H11	1.192	1.235	1.264
H12	-0.407	2.131	-1.272
H13	1.192	1.235	-1.264

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4718	2.4983	1.5210	1.5210	1.0916	2.1820	3.4861	2.7747	2.2420	2.2390	2.2420	2.2390
C2	1.4718		1.3382	2.5883	2.5883	2.1726	1.0967	2.1219	2.1235	3.4778	2.7650	3.4778	2.7650
C3	2.4983	1.3382		3.7836	3.7836	2.7125	2.1018	1.0896	1.0921	4.5270	3.9976	4.5270	3.9976
C4	1.5210	2.5883	3.7836		1.5000	2.2264	2.8027	4.6587	4.1608	1.0891	1.0897	2.2363	2.2317
C5	1.5210	2.5883	3.7836	1.5000		2.2264	2.8027	4.6587	4.1608	2.2363	2.2317	1.0891	1.0897
H6	1.0916	2.1726	2.7125	2.2264	2.2264		3.1160	3.7977	2.5362	2.5010	3.1142	2.5010	3.1142
H7	2.1820	1.0967	2.1018	2.8027	2.8027	3.1160		2.4399	3.0870	3.8321	2.5974	3.8321	2.5974
H8	3.4861	2.1219	1.0896	4.6587	4.6587	3.7977	2.4399		1.8604	5.4687	4.6863	5.4687	4.6863
H9	2.7747	2.1235	1.0921	4.1608	4.1608	2.5362	3.0870	1.8604		4.7041	4.5828	4.7041	4.5828
H10	2.2420	3.4778	4.5270	1.0891	2.2363	2.5010	3.8321	5.4687	4.7041		1.8327	2.5434	3.1289
H11	2.2390	2.7650	3.9976	1.0897	2.2317	3.1142	2.5974	4.6863	4.5828	1.8327		3.1289	2.5286
H12	2.2420	3.4778	4.5270	2.2363	1.0891	2.5010	3.8321	5.4687	4.7041	2.5434	3.1289		1.8327
H13	2.2390	2.7650	3.9976	2.2317	1.0897	3.1142	2.5974	4.6863	4.5828	3.1289	2.5286	1.8327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.441	C1	C2	H7	115.543
C1	C4	C5	60.456	C1	C4	H10	117.451
C1	C4	H11	117.145	C1	C5	C4	60.456
C1	C5	H12	117.451	C1	C5	H13	117.145
C2	C1	C4	119.719	C2	C1	C5	119.719
C2	C1	H6	115.083	C2	C3	H8	121.510
C2	C3	H9	121.470	C3	C2	H7	119.017
C4	C1	H6	115.933	C4	C5	H12	118.621
C4	C5	H13	118.165	C5	C1	H6	115.933
C5	C4	H10	118.621	C5	C4	H11	118.165
H8	C3	H9	117.020	H10	C4	H11	114.520
H12	C5	H13	114.520

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.003
2	C	-0.075
3	C	-0.276
4	C	-0.200
5	C	-0.200
6	H	0.085
7	H	0.088
8	H	0.102
9	H	0.094
10	H	0.097
11	H	0.095
12	H	0.097
13	H	0.095

	x	y	z	Total
	0.017	0.641	0.000	0.641
CHELPG
AIM
ESP

	x	y	z
x	7.998	0.959	0.000
y	0.959	12.075	0.000
z	0.000	0.000	6.957

<r²>	135.087
(<r²>)^1/2	11.623

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)