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	hartrees
Energy at 0K	-195.257775
Energy at 298.15K	-195.265917
HF Energy	-195.257775
Nuclear repulsion energy	161.142910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3142	43.14
2	A'	3261	3135	25.91
3	A'	3186	3063	12.85
4	A'	3162	3040	12.90
5	A'	3159	3037	7.48
6	A'	3139	3017	15.45
7	A'	1697	1632	40.93
8	A'	1511	1453	3.15
9	A'	1483	1426	1.33
10	A'	1362	1309	0.39
11	A'	1327	1276	1.68
12	A'	1250	1201	5.04
13	A'	1217	1170	0.46
14	A'	1073	1032	9.93
15	A'	1019	980	9.60
16	A'	951	914	45.19
17	A'	825	793	3.63
18	A'	774	744	1.64
19	A'	445	428	1.74
20	A'	270	260	1.14
21	A"	3250	3124	0.02
22	A"	3153	3031	27.73
23	A"	1487	1429	6.76
24	A"	1202	1156	1.59
25	A"	1140	1096	1.41
26	A"	1104	1061	19.91
27	A"	1035	995	4.29
28	A"	971	934	84.25
29	A"	915	879	8.59
30	A"	813	782	19.90
31	A"	680	654	5.45
32	A"	313	301	1.80
33	A"	117	113	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.395	0.284	0.000
C2	0.257	-1.051	0.000
C3	-0.395	-2.236	0.000
C4	0.257	1.455	0.763
C5	0.257	1.455	-0.763
H6	-1.483	0.258	0.000
H7	1.350	-1.047	0.000
H8	0.142	-3.181	0.000
H9	-1.482	-2.290	0.000
H10	-0.399	2.149	1.281
H11	1.194	1.260	1.277
H12	-0.399	2.149	-1.281
H13	1.194	1.260	-1.277

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4860	2.5195	1.5424	1.5424	1.0878	2.1948	3.5064	2.7939	2.2626	2.2602	2.2626	2.2602
C2	1.4860		1.3515	2.6202	2.6202	2.1774	1.0936	2.1327	2.1349	3.5089	2.8020	3.5089	2.8020
C3	2.5195	1.3515		3.8247	3.8247	2.7210	2.1117	1.0871	1.0889	4.5677	4.0463	4.5677	4.0463
C4	1.5424	2.6202	3.8247		1.5260	2.2450	2.8349	4.7000	4.1990	1.0861	1.0865	2.2563	2.2535
C5	1.5424	2.6202	3.8247	1.5260		2.2450	2.8349	4.7000	4.1990	2.2563	2.2535	1.0861	1.0865
H6	1.0878	2.1774	2.7210	2.2450	2.2450		3.1191	3.8038	2.5483	2.5278	3.1301	2.5278	3.1301
H7	2.1948	1.0936	2.1117	2.8349	2.8349	3.1191		2.4529	3.0935	3.8615	2.6410	3.8615	2.6410
H8	3.5064	2.1327	1.0871	4.7000	4.7000	3.8038	2.4529		1.8526	5.5082	4.7392	5.5082	4.7392
H9	2.7939	2.1349	1.0889	4.1990	4.1990	2.5483	3.0935	1.8526		4.7451	4.6253	4.7451	4.6253
H10	2.2626	3.5089	4.5677	1.0861	2.2563	2.5278	3.8615	5.5082	4.7451		1.8239	2.5630	3.1421
H11	2.2602	2.8020	4.0463	1.0865	2.2535	3.1301	2.6410	4.7392	4.6253	1.8239		3.1421	2.5542
H12	2.2626	3.5089	4.5677	2.2563	1.0861	2.5278	3.8615	5.5082	4.7451	2.5630	3.1421		1.8239
H13	2.2602	2.8020	4.0463	2.2535	1.0865	3.1301	2.6410	4.7392	4.6253	3.1421	2.5542	1.8239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.160	C1	C2	H7	115.764
C1	C4	C5	60.350	C1	C4	H10	117.768
C1	C4	H11	117.524	C1	C5	C4	60.350
C1	C5	H12	117.768	C1	C5	H13	117.524
C2	C1	C4	119.798	C2	C1	C5	119.798
C2	C1	H6	114.678	C2	C3	H8	121.608
C2	C3	H9	121.674	C3	C2	H7	119.076
C4	C1	H6	116.128	C4	C5	H12	118.515
C4	C5	H13	118.240	C5	C1	H6	116.128
C5	C4	H10	118.515	C5	C4	H11	118.240
H8	C3	H9	116.719	H10	C4	H11	114.172
H12	C5	H13	114.172

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B3LYP/SDD

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	-0.201
2	C	-0.016
3	C	-0.579
4	C	-0.454
5	C	-0.454
6	H	0.221
7	H	0.196
8	H	0.202
9	H	0.207
10	H	0.223
11	H	0.217
12	H	0.223
13	H	0.217

	x	y	z	Total
	0.051	0.604	0.000	0.606
CHELPG
AIM
ESP

	x	y	z
x	6.683	1.202	0.000
y	1.202	10.720	0.000
z	0.000	0.000	5.685

<r²>	137.016
(<r²>)^1/2	11.705

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)