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	hartrees
Energy at 0K	-195.195349
Energy at 298.15K	-195.203572
HF Energy	-194.900131
Nuclear repulsion energy	163.596018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3106	19.55
2	A'	3248	3104	10.18
3	A'	3178	3037	8.99
4	A'	3165	3025	2.14
5	A'	3162	3023	13.36
6	A'	3144	3005	8.26
7	A'	1705	1630	30.87
8	A'	1520	1453	1.23
9	A'	1483	1417	0.42
10	A'	1369	1308	1.04
11	A'	1329	1271	2.61
12	A'	1249	1193	3.84
13	A'	1227	1173	1.70
14	A'	1061	1014	3.04
15	A'	1018	973	2.60
16	A'	969	926	40.36
17	A'	835	798	1.41
18	A'	776	742	0.30
19	A'	448	428	1.26
20	A'	270	258	1.17
21	A"	3235	3092	0.12
22	A"	3158	3019	19.26
23	A"	1486	1420	1.65
24	A"	1210	1157	0.80
25	A"	1142	1092	2.08
26	A"	1085	1037	5.84
27	A"	1034	988	9.78
28	A"	938	896	27.88
29	A"	922	881	21.52
30	A"	834	797	8.29
31	A"	688	658	5.55
32	A"	317	303	0.99
33	A"	126	120	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.392	0.286	0.000
C2	0.253	-1.035	0.000
C3	-0.388	-2.200	0.000
C4	0.253	1.429	0.748
C5	0.253	1.429	-0.748
H6	-1.472	0.267	0.000
H7	1.338	-1.030	0.000
H8	0.148	-3.136	0.000
H9	-1.467	-2.249	0.000
H10	-0.396	2.120	1.261
H11	1.183	1.225	1.255
H12	-0.396	2.120	-1.261
H13	1.183	1.225	-1.255

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4693	2.4858	1.5113	1.5113	1.0801	2.1726	3.4640	2.7531	2.2260	2.2224	2.2260	2.2224
C2	1.4693		1.3303	2.5751	2.5751	2.1608	1.0843	2.1043	2.1059	3.4590	2.7473	3.4590	2.7473
C3	2.4858	1.3303		3.7610	3.7610	2.6946	2.0850	1.0785	1.0806	4.5006	3.9722	4.5006	3.9722
C4	1.5113	2.5751	3.7610		1.4961	2.2106	2.7898	4.6278	4.1291	1.0780	1.0787	2.2213	2.2180
C5	1.5113	2.5751	3.7610	1.4961		2.2106	2.7898	4.6278	4.1291	2.2213	2.2180	1.0780	1.0787
H6	1.0801	2.1608	2.6946	2.2106	2.2106		3.0940	3.7687	2.5155	2.4860	3.0890	2.4860	3.0890
H7	2.1726	1.0843	2.0850	2.7898	2.7898	3.0940		2.4192	3.0584	3.8103	2.5856	3.8103	2.5856
H8	3.4640	2.1043	1.0785	4.6278	4.6278	3.7687	2.4192		1.8430	5.4328	4.6552	5.4328	4.6552
H9	2.7531	2.1059	1.0806	4.1291	4.1291	2.5155	3.0584	1.8430		4.6716	4.5464	4.6716	4.5464
H10	2.2260	3.4590	4.5006	1.0780	2.2213	2.4860	3.8103	5.4328	4.6716		1.8154	2.5213	3.1026
H11	2.2224	2.7473	3.9722	1.0787	2.2180	3.0890	2.5856	4.6552	4.5464	1.8154		3.1026	2.5106
H12	2.2260	3.4590	4.5006	2.2213	1.0780	2.4860	3.8103	5.4328	4.6716	2.5213	3.1026		1.8154
H13	2.2224	2.7473	3.9722	2.2180	1.0787	3.0890	2.5856	4.6552	4.5464	3.1026	2.5106	1.8154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.147	C1	C2	H7	115.780
C1	C4	C5	60.333	C1	C4	H10	117.591
C1	C4	H11	117.219	C1	C5	C4	60.333
C1	C5	H12	117.591	C1	C5	H13	117.219
C2	C1	C4	119.522	C2	C1	C5	119.522
C2	C1	H6	115.044	C2	C3	H8	121.399
C2	C3	H9	121.387	C3	C2	H7	119.073
C4	C1	H6	116.092	C4	C5	H12	118.395
C4	C5	H13	118.052	C5	C1	H6	116.092
C5	C4	H10	118.395	C5	C4	H11	118.052
H8	C3	H9	117.214	H10	C4	H11	114.655
H12	C5	H13	114.655

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)