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	hartrees
Energy at 0K	-32.961161
Energy at 298.15K	-32.969327
HF Energy	-32.961161
Nuclear repulsion energy	87.366210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3124	58.34
2	A'	3202	3121	23.51
3	A'	3124	3044	15.45
4	A'	3104	3025	2.35
5	A'	3100	3021	27.83
6	A'	3085	3006	16.00
7	A'	1668	1626	37.72
8	A'	1503	1464	1.66
9	A'	1475	1437	0.42
10	A'	1353	1319	1.87
11	A'	1323	1290	2.48
12	A'	1238	1206	4.72
13	A'	1203	1173	0.63
14	A'	1064	1037	6.25
15	A'	1014	988	4.48
16	A'	939	915	46.63
17	A'	818	797	2.94
18	A'	769	749	1.37
19	A'	440	429	1.87
20	A'	269	263	1.18
21	A"	3187	3106	0.14
22	A"	3091	3012	36.46
23	A"	1478	1441	2.56
24	A"	1197	1167	1.19
25	A"	1132	1103	1.87
26	A"	1089	1061	11.66
27	A"	1025	998	8.79
28	A"	946	921	56.79
29	A"	909	886	9.85
30	A"	806	785	18.75
31	A"	676	659	3.78
32	A"	313	305	1.52
33	A"	117	114	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.399	0.286	0.000
C2	0.258	-1.057	0.000
C3	-0.396	-2.245	0.000
C4	0.258	1.461	0.766
C5	0.258	1.461	-0.766
H6	-1.488	0.262	0.000
H7	1.353	-1.051	0.000
H8	0.141	-3.191	0.000
H9	-1.485	-2.298	0.000
H10	-0.398	2.156	1.284
H11	1.196	1.263	1.281
H12	-0.398	2.156	-1.284
H13	1.196	1.263	-1.281

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4949	2.5302	1.5494	1.5494	1.0895	2.2037	3.5180	2.8027	2.2686	2.2670	2.2686	2.2670
C2	1.4949		1.3559	2.6323	2.6323	2.1884	1.0948	2.1367	2.1399	3.5218	2.8113	3.5218	2.8113
C3	2.5302	1.3559		3.8403	3.8403	2.7338	2.1175	1.0881	1.0902	4.5839	4.0596	4.5839	4.0596
C4	1.5494	2.6323	3.8403		1.5321	2.2528	2.8457	4.7160	4.2140	1.0873	1.0879	2.2622	2.2601
C5	1.5494	2.6323	3.8403	1.5321		2.2528	2.8457	4.7160	4.2140	2.2622	2.2601	1.0873	1.0879
H6	1.0895	2.1884	2.7338	2.2528	2.2528		3.1298	3.8175	2.5597	2.5345	3.1380	2.5345	3.1380
H7	2.2037	1.0948	2.1175	2.8457	2.8457	3.1298		2.4587	3.0999	3.8732	2.6499	3.8732	2.6499
H8	3.5180	2.1367	1.0881	4.7160	4.7160	3.8175	2.4587		1.8554	5.5249	4.7528	5.5249	4.7528
H9	2.8027	2.1399	1.0902	4.2140	4.2140	2.5597	3.0999	1.8554		4.7608	4.6380	4.7608	4.6380
H10	2.2686	3.5218	4.5839	1.0873	2.2622	2.5345	3.8732	5.5249	4.7608		1.8272	2.5687	3.1494
H11	2.2670	2.8113	4.0596	1.0879	2.2601	3.1380	2.6499	4.7528	4.6380	1.8272		3.1494	2.5616
H12	2.2686	3.5218	4.5839	2.2622	1.0873	2.5345	3.8732	5.5249	4.7608	2.5687	3.1494		1.8272
H13	2.2670	2.8113	4.0596	2.2601	1.0879	3.1380	2.6499	4.7528	4.6380	3.1494	2.5616	1.8272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.059	C1	C2	H7	115.773
C1	C4	C5	60.368	C1	C4	H10	117.657
C1	C4	H11	117.477	C1	C5	C4	60.368
C1	C5	H12	117.657	C1	C5	H13	117.477
C2	C1	C4	119.676	C2	C1	C5	119.676
C2	C1	H6	114.820	C2	C3	H8	121.529
C2	C3	H9	121.669	C3	C2	H7	119.167
C4	C1	H6	116.144	C4	C5	H12	118.469
C4	C5	H13	118.240	C5	C1	H6	116.144
C5	C4	H10	118.469	C5	C4	H11	118.240
H8	C3	H9	116.802	H10	C4	H11	114.287
H12	C5	H13	114.287

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B3LYP/CEP-121G

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	-0.016
2	C	0.091
3	C	-0.455
4	C	-0.371
5	C	-0.371
6	H	0.158
7	H	0.115
8	H	0.113
9	H	0.128
10	H	0.150
11	H	0.154
12	H	0.150
13	H	0.154

	x	y	z	Total
	0.047	0.583	0.000	0.585
CHELPG
AIM
ESP

	x	y	z
x	7.682	1.115	0.000
y	1.115	11.603	0.000
z	0.000	0.000	6.432

<r²>	113.902
(<r²>)^1/2	10.673

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)