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	hartrees
Energy at 0K	-195.075846
Energy at 298.15K	-195.084027
HF Energy	-195.075846
Nuclear repulsion energy	163.209803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3119	15.69
2	A'	3263	3114	14.82
3	A'	3186	3040	10.36
4	A'	3178	3033	3.50
5	A'	3169	3025	11.83
6	A'	3154	3009	10.46
7	A'	1743	1664	29.34
8	A'	1524	1454	1.17
9	A'	1476	1408	0.18
10	A'	1373	1310	0.80
11	A'	1320	1259	2.96
12	A'	1248	1191	2.88
13	A'	1240	1183	2.32
14	A'	1068	1019	1.54
15	A'	1010	963	6.04
16	A'	991	945	38.78
17	A'	838	800	0.87
18	A'	776	741	0.14
19	A'	448	427	1.08
20	A'	269	256	1.22
21	A"	3250	3101	0.11
22	A"	3165	3020	19.22
23	A"	1476	1408	1.86
24	A"	1205	1150	0.72
25	A"	1135	1083	2.61
26	A"	1077	1028	6.51
27	A"	1030	983	6.23
28	A"	938	895	1.14
29	A"	921	879	51.20
30	A"	841	803	5.07
31	A"	685	654	5.00
32	A"	313	299	1.03
33	A"	126	120	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.390	0.287	0.000
C2	0.253	-1.038	0.000
C3	-0.389	-2.205	0.000
C4	0.253	1.433	0.747
C5	0.253	1.433	-0.747
H6	-1.477	0.266	0.000
H7	1.345	-1.031	0.000
H8	0.146	-3.149	0.000
H9	-1.475	-2.255	0.000
H10	-0.401	2.125	1.267
H11	1.189	1.231	1.260
H12	-0.401	2.125	-1.267
H13	1.189	1.231	-1.260

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4723	2.4914	1.5115	1.5115	1.0876	2.1784	3.4769	2.7637	2.2325	2.2301	2.2325	2.2301
C2	1.4723		1.3325	2.5805	2.5805	2.1671	1.0916	2.1139	2.1144	3.4689	2.7587	3.4689	2.7587
C3	2.4914	1.3325		3.7684	3.7684	2.7002	2.0944	1.0850	1.0871	4.5111	3.9857	4.5111	3.9857
C4	1.5115	2.5805	3.7684		1.4933	2.2165	2.7957	4.6430	4.1406	1.0853	1.0860	2.2275	2.2229
C5	1.5115	2.5805	3.7684	1.4933		2.2165	2.7957	4.6430	4.1406	2.2275	2.2229	1.0853	1.0860
H6	1.0876	2.1671	2.7002	2.2165	2.2165		3.1062	3.7813	2.5215	2.4935	3.1030	2.4935	3.1030
H7	2.1784	1.0916	2.0944	2.7957	2.7957	3.1062		2.4342	3.0746	3.8222	2.5938	3.8222	2.5938
H8	3.4769	2.1139	1.0850	4.6430	4.6430	3.7813	2.4342		1.8510	5.4510	4.6756	5.4510	4.6756
H9	2.7637	2.1144	1.0871	4.1406	4.1406	2.5215	3.0746	1.8510		4.6843	4.5653	4.6843	4.5653
H10	2.2325	3.4689	4.5111	1.0853	2.2275	2.4935	3.8222	5.4510	4.6843		1.8237	2.5340	3.1161
H11	2.2301	2.7587	3.9857	1.0860	2.2229	3.1030	2.5938	4.6756	4.5653	1.8237		3.1161	2.5194
H12	2.2325	3.4689	4.5111	2.2275	1.0853	2.4935	3.8222	5.4510	4.6843	2.5340	3.1161		1.8237
H13	2.2301	2.7587	3.9857	2.2229	1.0860	3.1030	2.5938	4.6756	4.5653	3.1161	2.5194	1.8237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.241	C1	C2	H7	115.549
C1	C4	C5	60.399	C1	C4	H10	117.631
C1	C4	H11	117.370	C1	C5	C4	60.399
C1	C5	H12	117.631	C1	C5	H13	117.370
C2	C1	C4	119.726	C2	C1	C5	119.726
C2	C1	H6	114.855	C2	C3	H8	121.616
C2	C3	H9	121.494	C3	C2	H7	119.210
C4	C1	H6	116.082	C4	C5	H12	118.652
C4	C5	H13	118.194	C5	C1	H6	116.082
C5	C4	H10	118.652	C5	C4	H11	118.194
H8	C3	H9	116.890	H10	C4	H11	114.268
H12	C5	H13	114.268

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: HSEh1PBE/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	-0.155
2	C	-0.019
3	C	-0.316
4	C	-0.276
5	C	-0.276
6	H	0.130
7	H	0.106
8	H	0.121
9	H	0.117
10	H	0.143
11	H	0.141
12	H	0.143
13	H	0.141

	x	y	z	Total
	0.046	0.554	0.000	0.556
CHELPG
AIM
ESP

	x	y	z
x	7.024	0.848	0.000
y	0.848	10.469	0.000
z	0.000	0.000	5.429

<r²>	133.682
(<r²>)^1/2	11.562

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)