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	hartrees
Energy at 0K	-195.257060
Energy at 298.15K	-195.265241
HF Energy	-195.257060
Nuclear repulsion energy	163.202148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3115	16.09
2	A'	3269	3110	15.04
3	A'	3191	3037	10.48
4	A'	3184	3029	3.68
5	A'	3175	3021	12.33
6	A'	3160	3007	10.40
7	A'	1745	1660	29.09
8	A'	1529	1455	1.13
9	A'	1481	1409	0.21
10	A'	1376	1309	0.85
11	A'	1324	1260	2.92
12	A'	1250	1190	3.21
13	A'	1240	1180	1.96
14	A'	1071	1019	1.57
15	A'	1013	964	5.52
16	A'	989	941	39.29
17	A'	839	798	0.95
18	A'	778	740	0.16
19	A'	448	426	1.10
20	A'	268	255	1.22
21	A"	3255	3097	0.09
22	A"	3171	3017	19.66
23	A"	1482	1410	1.76
24	A"	1208	1149	0.72
25	A"	1138	1083	2.61
26	A"	1081	1029	6.57
27	A"	1032	982	6.48
28	A"	938	893	0.36
29	A"	924	879	52.61
30	A"	842	801	5.72
31	A"	685	652	4.91
32	A"	312	297	1.06
33	A"	123	117	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.389	0.287	0.000
C2	0.253	-1.039	0.000
C3	-0.390	-2.205	0.000
C4	0.253	1.433	0.747
C5	0.253	1.433	-0.747
H6	-1.475	0.267	0.000
H7	1.344	-1.034	0.000
H8	0.144	-3.148	0.000
H9	-1.475	-2.256	0.000
H10	-0.401	2.124	1.266
H11	1.189	1.234	1.259
H12	-0.401	2.124	-1.266
H13	1.189	1.234	-1.259

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4731	2.4918	1.5120	1.5120	1.0863	2.1786	3.4761	2.7645	2.2319	2.2303	2.2319	2.2303
C2	1.4731		1.3321	2.5826	2.5826	2.1665	1.0901	2.1123	2.1137	3.4696	2.7619	3.4696	2.7619
C3	2.4918	1.3321		3.7698	3.7698	2.6997	2.0923	1.0839	1.0859	4.5111	3.9886	4.5111	3.9886
C4	1.5120	2.5826	3.7698		1.4941	2.2153	2.7988	4.6434	4.1418	1.0841	1.0847	2.2270	2.2226
C5	1.5120	2.5826	3.7698	1.4941		2.2153	2.7988	4.6434	4.1418	2.2270	2.2226	1.0841	1.0847
H6	1.0863	2.1665	2.6997	2.2153	2.2153		3.1045	3.7796	2.5226	2.4919	3.1015	2.4919	3.1015
H7	2.1786	1.0901	2.0923	2.7988	2.7988	3.1045		2.4311	3.0719	3.8237	2.5990	3.8237	2.5990
H8	3.4761	2.1123	1.0839	4.6434	4.6434	3.7796	2.4311		1.8485	5.4500	4.6782	5.4500	4.6782
H9	2.7645	2.1137	1.0859	4.1418	4.1418	2.5226	3.0719	1.8485		4.6845	4.5674	4.6845	4.5674
H10	2.2319	3.4696	4.5111	1.0841	2.2270	2.4919	3.8237	5.4500	4.6845		1.8216	2.5327	3.1141
H11	2.2303	2.7619	3.9886	1.0847	2.2226	3.1015	2.5990	4.6782	4.5674	1.8216		3.1141	2.5189
H12	2.2319	3.4696	4.5111	2.2270	1.0841	2.4919	3.8237	5.4500	4.6845	2.5327	3.1141		1.8216
H13	2.2303	2.7619	3.9886	2.2226	1.0847	3.1015	2.5990	4.6782	4.5674	3.1141	2.5189	1.8216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.242	C1	C2	H7	115.604
C1	C4	C5	60.391	C1	C4	H10	117.623
C1	C4	H11	117.437	C1	C5	C4	60.391
C1	C5	H12	117.623	C1	C5	H13	117.437
C2	C1	C4	119.796	C2	C1	C5	119.796
C2	C1	H6	114.824	C2	C3	H8	121.588
C2	C3	H9	121.560	C3	C2	H7	119.153
C4	C1	H6	116.032	C4	C5	H12	118.621
C4	C5	H13	118.189	C5	C1	H6	116.032
C5	C4	H10	118.621	C5	C4	H11	118.189
H8	C3	H9	116.852	H10	C4	H11	114.260
H12	C5	H13	114.260

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: mPW1PW91/6-31G**

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	-0.160
2	C	-0.023
3	C	-0.323
4	C	-0.281
5	C	-0.281
6	H	0.134
7	H	0.110
8	H	0.124
9	H	0.120
10	H	0.146
11	H	0.144
12	H	0.146
13	H	0.144

	x	y	z	Total
	0.048	0.551	0.000	0.553
CHELPG
AIM
ESP

	x	y	z
x	6.994	0.860	0.000
y	0.860	10.436	0.000
z	0.000	0.000	5.420

<r²>	133.687
(<r²>)^1/2	11.562

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)