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	hartrees
Energy at 0K	-195.086415
Energy at 298.15K	-195.094605
HF Energy	-194.848429
Nuclear repulsion energy	162.829893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3119	16.75
2	A'	3273	3112	17.51
3	A'	3193	3037	11.29
4	A'	3189	3033	3.75
5	A'	3179	3023	14.02
6	A'	3168	3012	8.59
7	A'	1710	1626	34.02
8	A'	1537	1461	1.22
9	A'	1491	1418	0.39
10	A'	1374	1307	1.91
11	A'	1331	1266	2.92
12	A'	1253	1191	4.37
13	A'	1233	1173	1.57
14	A'	1077	1024	3.22
15	A'	1022	971	3.51
16	A'	973	925	45.30
17	A'	838	797	1.87
18	A'	781	743	0.53
19	A'	447	425	1.35
20	A'	271	258	1.26
21	A"	3259	3099	0.14
22	A"	3174	3019	20.95
23	A"	1496	1423	1.32
24	A"	1216	1157	0.99
25	A"	1146	1090	2.26
26	A"	1091	1038	5.73
27	A"	1023	973	14.32
28	A"	929	883	1.56
29	A"	914	870	57.37
30	A"	838	797	8.62
31	A"	680	647	6.91
32	A"	317	302	1.35
33	A"	122	116	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.390	0.287	0.000
C2	0.256	-1.040	0.000
C3	-0.396	-2.211	0.000
C4	0.256	1.436	0.751
C5	0.256	1.436	-0.751
H6	-1.475	0.268	0.000
H7	1.344	-1.040	0.000
H8	0.137	-3.153	0.000
H9	-1.479	-2.256	0.000
H10	-0.397	2.129	1.268
H11	1.190	1.235	1.261
H12	-0.397	2.129	-1.268
H13	1.190	1.235	-1.261

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4763	2.4986	1.5166	1.5166	1.0852	2.1838	3.4810	2.7671	2.2357	2.2323	2.2357	2.2323
C2	1.4763		1.3398	2.5879	2.5879	2.1692	1.0887	2.1165	2.1184	3.4752	2.7640	3.4752	2.7640
C3	2.4986	1.3398		3.7805	3.7805	2.7037	2.0975	1.0824	1.0844	4.5216	3.9975	4.5216	3.9975
C4	1.5166	2.5879	3.7805		1.5014	2.2189	2.8073	4.6523	4.1483	1.0829	1.0834	2.2313	2.2271
C5	1.5166	2.5879	3.7805	1.5014		2.2189	2.8073	4.6523	4.1483	2.2313	2.2271	1.0829	1.0834
H6	1.0852	2.1692	2.7037	2.2189	2.2189		3.1076	3.7819	2.5240	2.4966	3.1026	2.4966	3.1026
H7	2.1838	1.0887	2.0975	2.8073	2.8073	3.1076		2.4341	3.0743	3.8315	2.6055	3.8315	2.6055
H8	3.4810	2.1165	1.0824	4.6523	4.6523	3.7819	2.4341		1.8484	5.4587	4.6858	5.4587	4.6858
H9	2.7671	2.1184	1.0844	4.1483	4.1483	2.5240	3.0743	1.8484		4.6914	4.5719	4.6914	4.5719
H10	2.2357	3.4752	4.5216	1.0829	2.2313	2.4966	3.8315	5.4587	4.6914		1.8213	2.5350	3.1161
H11	2.2323	2.7640	3.9975	1.0834	2.2271	3.1026	2.6055	4.6858	4.5719	1.8213		3.1161	2.5218
H12	2.2357	3.4752	4.5216	2.2313	1.0829	2.4966	3.8315	5.4587	4.6914	2.5350	3.1161		1.8213
H13	2.2323	2.7640	3.9975	2.2271	1.0834	3.1026	2.6055	4.6858	4.5719	3.1161	2.5218	1.8213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.994	C1	C2	H7	115.903
C1	C4	C5	60.331	C1	C4	H10	117.676
C1	C4	H11	117.340	C1	C5	C4	60.331
C1	C5	H12	117.676	C1	C5	H13	117.340
C2	C1	C4	119.689	C2	C1	C5	119.689
C2	C1	H6	114.885	C2	C3	H8	121.440
C2	C3	H9	121.464	C3	C2	H7	119.103
C4	C1	H6	116.053	C4	C5	H12	118.507
C4	C5	H13	118.094	C5	C1	H6	116.053
C5	C4	H10	118.507	C5	C4	H11	118.094
H8	C3	H9	117.096	H10	C4	H11	114.439
H12	C5	H13	114.439

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)