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	hartrees
Energy at 0K	-195.347781
Energy at 298.15K	-195.355899
HF Energy	-195.347781
Nuclear repulsion energy	162.757237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3100	39.73
2	A'	3214	3096	21.80
3	A'	3146	3030	15.45
4	A'	3132	3017	6.15
5	A'	3128	3012	24.35
6	A'	3113	2998	14.49
7	A'	1702	1640	33.48
8	A'	1520	1465	1.13
9	A'	1482	1427	0.27
10	A'	1365	1315	1.57
11	A'	1328	1279	3.07
12	A'	1243	1198	3.85
13	A'	1222	1177	1.80
14	A'	1049	1011	2.13
15	A'	1010	972	3.88
16	A'	971	935	44.52
17	A'	826	795	1.04
18	A'	768	739	0.22
19	A'	439	423	1.40
20	A'	260	250	1.20
21	A"	3201	3084	0.10
22	A"	3122	3008	33.45
23	A"	1485	1431	1.77
24	A"	1210	1165	0.82
25	A"	1132	1090	3.22
26	A"	1063	1024	6.91
27	A"	1021	983	10.09
28	A"	912	879	1.79
29	A"	903	870	53.12
30	A"	828	798	7.39
31	A"	676	651	6.38
32	A"	303	292	1.28
33	A"	124	119	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.392	0.285	0.000
C2	0.253	-1.041	0.000
C3	-0.387	-2.213	0.000
C4	0.253	1.439	0.750
C5	0.253	1.439	-0.750
H6	-1.478	0.270	0.000
H7	1.344	-1.035	0.000
H8	0.151	-3.154	0.000
H9	-1.473	-2.271	0.000
H10	-0.404	2.128	1.269
H11	1.189	1.240	1.263
H12	-0.404	2.128	-1.269
H13	1.189	1.240	-1.263

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4752	2.4977	1.5200	1.5200	1.0863	2.1814	3.4822	2.7751	2.2373	2.2369	2.2373	2.2369
C2	1.4752		1.3352	2.5912	2.5912	2.1722	1.0910	2.1156	2.1194	3.4763	2.7696	3.4763	2.7696
C3	2.4977	1.3352		3.7825	3.7825	2.7116	2.0942	1.0850	1.0869	4.5220	3.9994	4.5220	3.9994
C4	1.5200	2.5912	3.7825		1.4996	2.2200	2.8061	4.6554	4.1600	1.0844	1.0849	2.2320	2.2279
C5	1.5200	2.5912	3.7825	1.4996		2.2200	2.8061	4.6554	4.1600	2.2320	2.2279	1.0844	1.0849
H6	1.0863	2.1722	2.7116	2.2200	2.2200		3.1098	3.7923	2.5408	2.4933	3.1059	2.4933	3.1059
H7	2.1814	1.0910	2.0942	2.8061	2.8061	3.1098		2.4321	3.0763	3.8302	2.6064	3.8302	2.6064
H8	3.4822	2.1156	1.0850	4.6554	4.6554	3.7923	2.4321		1.8488	5.4607	4.6881	5.4607	4.6881
H9	2.7751	2.1194	1.0869	4.1600	4.1600	2.5408	3.0763	1.8488		4.7011	4.5826	4.7011	4.5826
H10	2.2373	3.4763	4.5220	1.0844	2.2320	2.4933	3.8302	5.4607	4.7011		1.8233	2.5379	3.1197
H11	2.2369	2.7696	3.9994	1.0849	2.2279	3.1059	2.6064	4.6881	4.5826	1.8233		3.1197	2.5250
H12	2.2373	3.4763	4.5220	2.2320	1.0844	2.4933	3.8302	5.4607	4.7011	2.5379	3.1197		1.8233
H13	2.2369	2.7696	3.9994	2.2279	1.0849	3.1059	2.6064	4.6881	4.5826	3.1197	2.5250	1.8233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.362	C1	C2	H7	115.634
C1	C4	C5	60.444	C1	C4	H10	117.440
C1	C4	H11	117.367	C1	C5	C4	60.444
C1	C5	H12	117.440	C1	C5	H13	117.367
C2	C1	C4	119.781	C2	C1	C5	119.781
C2	C1	H6	115.150	C2	C3	H8	121.552
C2	C3	H9	121.759	C3	C2	H7	119.005
C4	C1	H6	115.807	C4	C5	H12	118.603
C4	C5	H13	118.204	C5	C1	H6	115.807
C5	C4	H10	118.603	C5	C4	H11	118.204
H8	C3	H9	116.690	H10	C4	H11	114.389
H12	C5	H13	114.389

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: TPSSh/6-311G*

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	-0.254
2	C	-0.126
3	C	-0.429
4	C	-0.408
5	C	-0.408
6	H	0.197
7	H	0.169
8	H	0.198
9	H	0.193
10	H	0.218
11	H	0.216
12	H	0.218
13	H	0.216

	x	y	z	Total
	0.028	0.580	0.000	0.580
CHELPG
AIM
ESP

	x	y	z
x	7.354	0.967	0.000
y	0.967	11.178	0.000
z	0.000	0.000	6.124

<r²>	134.777
(<r²>)^1/2	11.609

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)