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	hartrees
Energy at 0K	-195.086692
Energy at 298.15K	-195.094731
HF Energy	-195.086692
Nuclear repulsion energy	162.584843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3135	16.75
2	A'	3154	3132	13.13
3	A'	3081	3059	10.32
4	A'	3068	3047	6.23
5	A'	3067	3046	10.78
6	A'	3042	3021	9.99
7	A'	1652	1640	37.75
8	A'	1449	1439	1.21
9	A'	1417	1407	0.33
10	A'	1315	1306	0.85
11	A'	1275	1266	2.72
12	A'	1202	1194	4.64
13	A'	1189	1181	1.05
14	A'	1008	1001	2.27
15	A'	974	967	2.80
16	A'	948	941	42.71
17	A'	807	801	1.08
18	A'	747	742	0.16
19	A'	434	431	1.24
20	A'	259	258	1.13
21	A"	3142	3120	0.08
22	A"	3065	3044	21.24
23	A"	1416	1406	2.14
24	A"	1158	1150	0.78
25	A"	1088	1080	2.76
26	A"	1028	1021	6.58
27	A"	985	978	8.03
28	A"	886	880	3.82
29	A"	875	869	42.53
30	A"	806	800	5.84
31	A"	661	656	6.37
32	A"	302	300	1.01
33	A"	125	124	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.392	0.284	0.000
C2	0.253	-1.039	0.000
C3	-0.387	-2.214	0.000
C4	0.253	1.439	0.750
C5	0.253	1.439	-0.750
H6	-1.483	0.266	0.000
H7	1.350	-1.030	0.000
H8	0.157	-3.158	0.000
H9	-1.478	-2.269	0.000
H10	-0.407	2.130	1.272
H11	1.192	1.236	1.264
H12	-0.407	2.130	-1.272
H13	1.192	1.236	-1.264

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4720	2.4983	1.5208	1.5208	1.0916	2.1820	3.4861	2.7748	2.2419	2.2392	2.2419	2.2392
C2	1.4720		1.3382	2.5892	2.5892	2.1720	1.0967	2.1218	2.1236	3.4783	2.7669	3.4783	2.7669
C3	2.4983	1.3382		3.7841	3.7841	2.7114	2.1019	1.0897	1.0921	4.5269	3.9995	4.5269	3.9995
C4	1.5208	2.5892	3.7841		1.5000	2.2261	2.8041	4.6596	4.1609	1.0891	1.0896	2.2363	2.2315
C5	1.5208	2.5892	3.7841	1.5000		2.2261	2.8041	4.6596	4.1609	2.2363	2.2315	1.0891	1.0896
H6	1.0916	2.1720	2.7114	2.2261	2.2261		3.1155	3.7967	2.5352	2.5004	3.1143	2.5004	3.1143
H7	2.1820	1.0967	2.1019	2.8041	2.8041	3.1155		2.4400	3.0871	3.8333	2.5998	3.8333	2.5998
H8	3.4861	2.1218	1.0897	4.6596	4.6596	3.7967	2.4400		1.8604	5.4688	4.6887	5.4688	4.6887
H9	2.7748	2.1236	1.0921	4.1609	4.1609	2.5352	3.0871	1.8604		4.7034	4.5842	4.7034	4.5842
H10	2.2419	3.4783	4.5269	1.0891	2.2363	2.5004	3.8333	5.4688	4.7034		1.8326	2.5433	3.1287
H11	2.2392	2.7669	3.9995	1.0896	2.2315	3.1143	2.5998	4.6887	4.5842	1.8326		3.1287	2.5283
H12	2.2419	3.4783	4.5269	2.2363	1.0891	2.5004	3.8333	5.4688	4.7034	2.5433	3.1287		1.8326
H13	2.2392	2.7669	3.9995	2.2315	1.0896	3.1143	2.5998	4.6887	4.5842	3.1287	2.5283	1.8326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.432	C1	C2	H7	115.535
C1	C4	C5	60.453	C1	C4	H10	117.445
C1	C4	H11	117.173	C1	C5	C4	60.453
C1	C5	H12	117.445	C1	C5	H13	117.173
C2	C1	C4	119.787	C2	C1	C5	119.787
C2	C1	H6	115.022	C2	C3	H8	121.504
C2	C3	H9	121.482	C3	C2	H7	119.033
C4	C1	H6	115.914	C4	C5	H12	118.619
C4	C5	H13	118.157	C5	C1	H6	115.914
C5	C4	H10	118.619	C5	C4	H11	118.157
H8	C3	H9	117.014	H10	C4	H11	114.514
H12	C5	H13	114.514

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBEPBE/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	-0.076
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
	0.018	0.640	0.000	0.641
CHELPG
AIM
ESP

	x	y	z
x	8.000	0.961	0.000
y	0.961	12.075	0.000
z	0.000	0.000	6.957

<r²>	135.118
(<r²>)^1/2	11.624

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)