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	hartrees
Energy at 0K	-193.974063
Energy at 298.15K	-193.982537
HF Energy	-193.974063
Nuclear repulsion energy	163.732321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3051	44.78
2	A'	3370	3048	35.89
3	A'	3310	2993	14.17
4	A'	3300	2984	3.12
5	A'	3287	2973	36.58
6	A'	3282	2968	4.30
7	A'	1856	1678	29.79
8	A'	1652	1494	1.78
9	A'	1596	1444	0.55
10	A'	1475	1334	2.43
11	A'	1432	1295	2.89
12	A'	1335	1207	2.18
13	A'	1302	1177	2.97
14	A'	1169	1057	1.20
15	A'	1095	990	3.84
16	A'	1024	926	45.63
17	A'	882	798	2.07
18	A'	825	746	0.68
19	A'	474	429	1.69
20	A'	291	263	1.38
21	A"	3352	3032	0.21
22	A"	3275	2962	37.43
23	A"	1600	1447	1.23
24	A"	1309	1184	0.74
25	A"	1241	1123	0.97
26	A"	1190	1076	3.82
27	A"	1127	1019	10.94
28	A"	1038	939	49.24
29	A"	1011	915	23.65
30	A"	891	806	10.89
31	A"	736	666	5.52
32	A"	338	306	1.25
33	A"	122	110	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.389	0.291	0.000
C2	0.253	-1.045	0.000
C3	-0.390	-2.197	0.000
C4	0.253	1.430	0.747
C5	0.253	1.430	-0.747
H6	-1.465	0.272	0.000
H7	1.333	-1.050	0.000
H8	0.136	-3.134	0.000
H9	-1.466	-2.248	0.000
H10	-0.392	2.120	1.261
H11	1.181	1.236	1.256
H12	-0.392	2.120	-1.261
H13	1.181	1.236	-1.256

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4822	2.4874	1.5059	1.5059	1.0764	2.1819	3.4651	2.7576	2.2215	2.2215	2.2215	2.2215
C2	1.4822		1.3188	2.5856	2.5856	2.1649	1.0801	2.0922	2.0979	3.4677	2.7648	3.4677	2.7648
C3	2.4874	1.3188		3.7582	3.7582	2.6924	2.0703	1.0755	1.0772	4.4968	3.9788	4.4968	3.9788
C4	1.5059	2.5856	3.7582		1.4945	2.2023	2.8057	4.6265	4.1277	1.0753	1.0758	2.2191	2.2161
C5	1.5059	2.5856	3.7582	1.4945		2.2023	2.8057	4.6265	4.1277	2.2191	2.2161	1.0753	1.0758
H6	1.0764	2.1649	2.6924	2.2023	2.2023		3.0943	3.7639	2.5195	2.4808	3.0835	2.4808	3.0835
H7	2.1819	1.0801	2.0703	2.8057	2.8057	3.0943		2.4040	3.0450	3.8225	2.6124	3.8225	2.6124
H8	3.4651	2.0922	1.0755	4.6265	4.6265	3.7639	2.4040		1.8317	5.4292	4.6659	5.4292	4.6659
H9	2.7576	2.0979	1.0772	4.1277	4.1277	2.5195	3.0450	1.8317		4.6708	4.5522	4.6708	4.5522
H10	2.2215	3.4677	4.4968	1.0753	2.2191	2.4808	3.8225	5.4292	4.6708		1.8046	2.5213	3.0966
H11	2.2215	2.7648	3.9788	1.0758	2.2161	3.0835	2.6124	4.6659	4.5522	1.8046		3.0966	2.5116
H12	2.2215	3.4677	4.4968	2.2191	1.0753	2.4808	3.8225	5.4292	4.6708	2.5213	3.0966		1.8046
H13	2.2215	2.7648	3.9788	2.2161	1.0758	3.0835	2.6124	4.6659	4.5522	3.0966	2.5116	1.8046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.149	C1	C2	H7	115.870
C1	C4	C5	60.249	C1	C4	H10	117.814
C1	C4	H11	117.774	C1	C5	C4	60.249
C1	C5	H12	117.814	C1	C5	H13	117.774
C2	C1	C4	119.829	C2	C1	C5	119.829
C2	C1	H6	114.654	C2	C3	H8	121.482
C2	C3	H9	121.904	C3	C2	H7	118.981
C4	C1	H6	116.054	C4	C5	H12	118.519
C4	C5	H13	118.209	C5	C1	H6	116.054
C5	C4	H10	118.519	C5	C4	H11	118.209
H8	C3	H9	116.614	H10	C4	H11	114.053
H12	C5	H13	114.053

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: HF/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	-0.279
2	C	-0.158
3	C	-0.460
4	C	-0.425
5	C	-0.425
6	H	0.217
7	H	0.199
8	H	0.217
9	H	0.212
10	H	0.227
11	H	0.223
12	H	0.227
13	H	0.223

	x	y	z	Total
	0.038	0.471	0.000	0.472
CHELPG
AIM
ESP

	x	y	z
x	7.038	1.109	0.000
y	1.109	10.387	0.000
z	0.000	0.000	5.891

<r²>	133.770
(<r²>)^1/2	11.566

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)