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	hartrees
Energy at 0K	-195.039827
Energy at 298.15K	-195.047823
HF Energy	-195.039827
Nuclear repulsion energy	161.754424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3152	17.28
2	A'	3170	3150	13.02
3	A'	3088	3069	10.62
4	A'	3076	3057	3.52
5	A'	3072	3053	13.58
6	A'	3057	3038	9.31
7	A'	1650	1640	44.47
8	A'	1445	1436	1.28
9	A'	1406	1398	0.25
10	A'	1308	1300	1.02
11	A'	1266	1258	2.49
12	A'	1196	1189	5.51
13	A'	1187	1180	0.56
14	A'	993	987	1.74
15	A'	965	959	2.68
16	A'	945	940	43.52
17	A'	804	799	1.15
18	A'	741	737	0.21
19	A'	434	431	1.29
20	A'	262	260	1.18
21	A"	3155	3136	0.14
22	A"	3068	3050	20.96
23	A"	1404	1395	2.30
24	A"	1143	1136	0.89
25	A"	1068	1062	3.36
26	A"	1004	998	5.45
27	A"	968	962	9.63
28	A"	883	877	26.89
29	A"	872	867	22.68
30	A"	800	795	4.35
31	A"	654	650	7.16
32	A"	299	298	0.93
33	A"	116	115	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.395	0.286	0.000
C2	0.255	-1.041	0.000
C3	-0.389	-2.225	0.000
C4	0.255	1.445	0.754
C5	0.255	1.445	-0.754
H6	-1.494	0.267	0.000
H7	1.359	-1.033	0.000
H8	0.161	-3.175	0.000
H9	-1.487	-2.283	0.000
H10	-0.410	2.141	1.279
H11	1.200	1.238	1.271
H12	-0.410	2.141	-1.279
H13	1.200	1.238	-1.271

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4770	2.5113	1.5274	1.5274	1.0992	2.1940	3.5053	2.7915	2.2533	2.2506	2.2533	2.2506
C2	1.4770		1.3481	2.5974	2.5974	2.1834	1.1041	2.1364	2.1392	3.4930	2.7754	3.4930	2.7754
C3	2.5113	1.3481		3.8017	3.8017	2.7264	2.1155	1.0972	1.0996	4.5499	4.0170	4.5499	4.0170
C4	1.5274	2.5974	3.8017		1.5072	2.2388	2.8154	4.6820	4.1832	1.0966	1.0972	2.2488	2.2442
C5	1.5274	2.5974	3.8017	1.5072		2.2388	2.8154	4.6820	4.1832	2.2488	2.2442	1.0966	1.0972
H6	1.0992	2.1834	2.7264	2.2388	2.2388		3.1347	3.8192	2.5502	2.5142	3.1327	2.5142	3.1327
H7	2.1940	1.1041	2.1155	2.8154	2.8154	3.1347		2.4543	3.1080	3.8521	2.6077	3.8521	2.6077
H8	3.5053	2.1364	1.0972	4.6820	4.6820	3.8192	2.4543		1.8736	5.4975	4.7088	5.4975	4.7088
H9	2.7915	2.1392	1.0996	4.1832	4.1832	2.5502	3.1080	1.8736		4.7295	4.6080	4.7295	4.6080
H10	2.2533	3.4930	4.5499	1.0966	2.2488	2.5142	3.8521	5.4975	4.7295		1.8458	2.5576	3.1481
H11	2.2506	2.7754	4.0170	1.0972	2.2442	3.1327	2.6077	4.7088	4.6080	1.8458		3.1481	2.5429
H12	2.2533	3.4930	4.5499	2.2488	1.0966	2.5142	3.8521	5.4975	4.7295	2.5576	3.1481		1.8458
H13	2.2506	2.7754	4.0170	2.2442	1.0972	3.1327	2.6077	4.7088	4.6080	3.1481	2.5429	1.8458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.417	C1	C2	H7	115.674
C1	C4	C5	60.437	C1	C4	H10	117.401
C1	C4	H11	117.133	C1	C5	C4	60.437
C1	C5	H12	117.401	C1	C5	H13	117.133
C2	C1	C4	119.648	C2	C1	C5	119.648
C2	C1	H6	115.098	C2	C3	H8	121.437
C2	C3	H9	121.515	C3	C2	H7	118.909
C4	C1	H6	115.982	C4	C5	H12	118.615
C4	C5	H13	118.163	C5	C1	H6	115.982
C5	C4	H10	118.615	C5	C4	H11	118.163
H8	C3	H9	117.048	H10	C4	H11	114.568
H12	C5	H13	114.568

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	1.496
2	C	1.049
3	C	0.372
4	C	0.953
5	C	0.953
6	H	-0.637
7	H	-0.804
8	H	-0.514
9	H	-0.570
10	H	-0.584
11	H	-0.566
12	H	-0.584
13	H	-0.566

	x	y	z	Total
	0.002	0.682	0.000	0.682
CHELPG
AIM
ESP

	x	y	z
x	8.549	1.059	0.000
y	1.059	12.935	0.000
z	0.000	0.000	8.193

<r²>	136.441
(<r²>)^1/2	11.681

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)