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	hartrees
Energy at 0K	-193.992652
Energy at 298.15K	-194.000897
HF Energy	-193.992652
Nuclear repulsion energy	162.875737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3154	9.42
2	A'	3261	3131	13.39
3	A'	3212	3083	4.51
4	A'	3188	3061	6.06
5	A'	3176	3049	3.42
6	A'	3151	3024	7.97
7	A'	1732	1663	27.85
8	A'	1529	1468	2.59
9	A'	1515	1454	0.31
10	A'	1379	1323	1.06
11	A'	1370	1315	1.24
12	A'	1269	1218	2.91
13	A'	1203	1155	2.25
14	A'	1085	1041	15.58
15	A'	1048	1006	5.22
16	A'	961	923	39.36
17	A'	837	803	1.79
18	A'	792	761	0.67
19	A'	462	444	1.70
20	A'	275	264	0.86
21	A"	3269	3138	0.04
22	A"	3183	3056	11.94
23	A"	1509	1448	6.55
24	A"	1216	1167	1.36
25	A"	1155	1109	1.89
26	A"	1114	1070	16.91
27	A"	1047	1005	4.90
28	A"	962	924	52.75
29	A"	933	896	16.32
30	A"	835	802	13.58
31	A"	695	668	6.46
32	A"	325	312	2.03
33	A"	123	118	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.414	0.283	0.000
C2	0.252	-1.028	0.000
C3	-0.368	-2.207	0.000
C4	0.252	1.431	0.756
C5	0.252	1.431	-0.756
H6	-1.499	0.261	0.000
H7	1.343	-0.991	0.000
H8	0.184	-3.141	0.000
H9	-1.452	-2.279	0.000
H10	-0.397	2.133	1.265
H11	1.183	1.208	1.266
H12	-0.397	2.133	-1.265
H13	1.183	1.208	-1.266

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4706	2.4906	1.5270	1.5270	1.0852	2.1698	3.4761	2.7647	2.2411	2.2373	2.2411	2.2373
C2	1.4706		1.3321	2.5723	2.5723	2.1742	1.0911	2.1142	2.1142	3.4662	2.7326	3.4662	2.7326
C3	2.4906	1.3321		3.7668	3.7668	2.7147	2.0988	1.0848	1.0867	4.5208	3.9582	4.5208	3.9582
C4	1.5270	2.5723	3.7668		1.5116	2.2373	2.7613	4.6345	4.1520	1.0837	1.0840	2.2358	2.2366
C5	1.5270	2.5723	3.7668	1.5116		2.2373	2.7613	4.6345	4.1520	2.2358	2.2366	1.0837	1.0840
H6	1.0852	2.1742	2.7147	2.2373	2.2373		3.1049	3.7953	2.5405	2.5136	3.1125	2.5136	3.1125
H7	2.1698	1.0911	2.0988	2.7613	2.7613	3.1049		2.4427	3.0774	3.7930	2.5422	3.7930	2.5422
H8	3.4761	2.1142	1.0848	4.6345	4.6345	3.7953	2.4427		1.8490	5.4548	4.6384	5.4548	4.6384
H9	2.7647	2.1142	1.0867	4.1520	4.1520	2.5405	3.0774	1.8490		4.7096	4.5500	4.7096	4.5500
H10	2.2411	3.4662	4.5208	1.0837	2.2358	2.5136	3.7930	5.4548	4.7096		1.8307	2.5300	3.1236
H11	2.2373	2.7326	3.9582	1.0840	2.2366	3.1125	2.5422	4.6384	4.5500	1.8307		3.1236	2.5318
H12	2.2411	3.4662	4.5208	2.2358	1.0837	2.5136	3.7930	5.4548	4.7096	2.5300	3.1236		1.8307
H13	2.2373	2.7326	3.9582	2.2366	1.0840	3.1125	2.5422	4.6384	4.5500	3.1236	2.5318	1.8307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.335	C1	C2	H7	114.974
C1	C4	C5	60.333	C1	C4	H10	117.270
C1	C4	H11	116.914	C1	C5	C4	60.333
C1	C5	H12	117.270	C1	C5	H13	116.914
C2	C1	C4	118.202	C2	C1	C5	118.202
C2	C1	H6	115.747	C2	C3	H8	121.702
C2	C3	H9	121.547	C3	C2	H7	119.692
C4	C1	H6	116.839	C4	C5	H12	118.027
C4	C5	H13	118.070	C5	C1	H6	116.839
C5	C4	H10	118.027	C5	C4	H11	118.070
H8	C3	H9	116.751	H10	C4	H11	115.241
H12	C5	H13	115.241

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: HSEh1PBE/3-21G*

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	-0.373
2	C	-0.135
3	C	-0.433
4	C	-0.412
5	C	-0.412
6	H	0.226
7	H	0.204
8	H	0.206
9	H	0.202
10	H	0.234
11	H	0.231
12	H	0.234
13	H	0.231

	x	y	z	Total
	0.042	0.522	0.000	0.523
CHELPG
AIM
ESP

	x	y	z
x	6.476	0.810	0.000
y	0.810	9.852	0.000
z	0.000	0.000	4.817

<r²>	133.795
(<r²>)^1/2	11.567

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)