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	hartrees
Energy at 0K	-193.956027
Energy at 298.15K	-193.964499
HF Energy	-193.956027
Nuclear repulsion energy	163.328449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3387	3075	21.56
2	A'	3376	3065	26.43
3	A'	3310	3005	11.28
4	A'	3304	3000	2.39
5	A'	3289	2986	20.51
6	A'	3282	2980	6.94
7	A'	1861	1690	29.30
8	A'	1627	1477	1.81
9	A'	1570	1426	0.53
10	A'	1459	1325	1.35
11	A'	1412	1282	3.29
12	A'	1322	1200	2.29
13	A'	1298	1178	2.84
14	A'	1161	1055	1.37
15	A'	1079	980	3.51
16	A'	1025	931	42.16
17	A'	877	797	1.89
18	A'	818	743	0.46
19	A'	474	430	1.47
20	A'	290	264	1.43
21	A"	3359	3050	0.17
22	A"	3274	2973	25.98
23	A"	1564	1420	1.35
24	A"	1288	1170	0.65
25	A"	1227	1114	0.88
26	A"	1177	1069	2.86
27	A"	1121	1018	9.20
28	A"	1036	940	38.77
29	A"	1008	915	22.35
30	A"	886	804	8.55
31	A"	732	664	4.35
32	A"	337	306	0.96
33	A"	124	112	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.388	0.291	0.000
C2	0.254	-1.046	0.000
C3	-0.392	-2.201	0.000
C4	0.254	1.431	0.748
C5	0.254	1.431	-0.748
H6	-1.472	0.271	0.000
H7	1.341	-1.049	0.000
H8	0.141	-3.143	0.000
H9	-1.475	-2.249	0.000
H10	-0.397	2.126	1.264
H11	1.188	1.236	1.259
H12	-0.397	2.126	-1.264
H13	1.188	1.236	-1.259

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4833	2.4924	1.5071	1.5071	1.0833	2.1880	3.4752	2.7635	2.2277	2.2277	2.2277	2.2277
C2	1.4833		1.3233	2.5876	2.5876	2.1700	1.0870	2.1006	2.1065	3.4756	2.7682	3.4756	2.7682
C3	2.4924	1.3233		3.7644	3.7644	2.6973	2.0803	1.0825	1.0843	4.5077	3.9865	4.5077	3.9865
C4	1.5071	2.5876	3.7644		1.4958	2.2096	2.8098	4.6368	4.1348	1.0825	1.0832	2.2253	2.2224
C5	1.5071	2.5876	3.7644	1.4958		2.2096	2.8098	4.6368	4.1348	2.2253	2.2224	1.0825	1.0832
H6	1.0833	2.1700	2.6973	2.2096	2.2096		3.1065	3.7757	2.5202	2.4886	3.0969	2.4886	3.0969
H7	2.1880	1.0870	2.0803	2.8098	2.8098	3.1065		2.4131	3.0608	3.8340	2.6132	3.8340	2.6132
H8	3.4752	2.1006	1.0825	4.6368	4.6368	3.7757	2.4131		1.8469	5.4453	4.6750	5.4453	4.6750
H9	2.7635	2.1065	1.0843	4.1348	4.1348	2.5202	3.0608	1.8469		4.6801	4.5634	4.6801	4.5634
H10	2.2277	3.4756	4.5077	1.0825	2.2253	2.4886	3.8340	5.4453	4.6801		1.8185	2.5273	3.1095
H11	2.2277	2.7682	3.9865	1.0832	2.2224	3.0969	2.6132	4.6750	4.5634	1.8185		3.1095	2.5175
H12	2.2277	3.4756	4.5077	2.2253	1.0825	2.4886	3.8340	5.4453	4.6801	2.5273	3.1095		1.8185
H13	2.2277	2.7682	3.9865	2.2224	1.0832	3.0969	2.6132	4.6750	4.5634	3.1095	2.5175	1.8185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.162	C1	C2	H7	115.842
C1	C4	C5	60.246	C1	C4	H10	117.757
C1	C4	H11	117.710	C1	C5	C4	60.246
C1	C5	H12	117.757	C1	C5	H13	117.710
C2	C1	C4	119.836	C2	C1	C5	119.836
C2	C1	H6	114.556	C2	C3	H8	121.318
C2	C3	H9	121.752	C3	C2	H7	118.997
C4	C1	H6	116.127	C4	C5	H12	118.451
C4	C5	H13	118.140	C5	C1	H6	116.127
C5	C4	H10	118.451	C5	C4	H11	118.140
H8	C3	H9	116.930	H10	C4	H11	114.211
H12	C5	H13	114.211

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: HF/cc-pVDZ

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	-0.139
2	C	-0.053
3	C	-0.029
4	C	-0.032
5	C	-0.032
6	H	0.017
7	H	0.014
8	H	0.041
9	H	0.033
10	H	0.047
11	H	0.043
12	H	0.047
13	H	0.043

	x	y	z	Total
	0.039	0.461	0.000	0.463
CHELPG
AIM
ESP

	x	y	z
x	7.100	1.091	0.000
y	1.091	10.426	0.000
z	0.000	0.000	5.712

<r²>	134.207
(<r²>)^1/2	11.585

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)