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	hartrees
Energy at 0K	-193.964633
Energy at 298.15K	-193.973120
HF Energy	-193.964633
Nuclear repulsion energy	163.884202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3053	27.27
2	A'	3367	3049	25.53
3	A'	3302	2990	11.37
4	A'	3295	2983	2.84
5	A'	3281	2971	26.13
6	A'	3275	2966	3.95
7	A'	1861	1686	25.14
8	A'	1641	1486	1.11
9	A'	1587	1437	0.72
10	A'	1469	1330	2.31
11	A'	1424	1289	3.57
12	A'	1326	1201	1.90
13	A'	1298	1175	2.69
14	A'	1178	1067	1.33
15	A'	1085	983	3.13
16	A'	1027	930	37.05
17	A'	878	795	1.14
18	A'	821	743	0.37
19	A'	473	429	1.33
20	A'	289	261	1.44
21	A"	3350	3034	0.15
22	A"	3271	2962	29.10
23	A"	1591	1441	0.46
24	A"	1302	1179	0.42
25	A"	1243	1126	0.47
26	A"	1198	1084	2.60
27	A"	1137	1030	7.13
28	A"	1052	953	38.78
29	A"	1013	917	17.07
30	A"	891	807	8.07
31	A"	739	669	3.60
32	A"	338	306	0.77
33	A"	127	115	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.388	0.290	0.000
C2	0.253	-1.045	0.000
C3	-0.389	-2.194	0.000
C4	0.253	1.428	0.746
C5	0.253	1.428	-0.746
H6	-1.464	0.270	0.000
H7	1.333	-1.045	0.000
H8	0.137	-3.132	0.000
H9	-1.465	-2.244	0.000
H10	-0.393	2.119	1.259
H11	1.181	1.235	1.254
H12	-0.393	2.119	-1.259
H13	1.181	1.235	-1.254

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4811	2.4846	1.5042	1.5042	1.0764	2.1780	3.4624	2.7534	2.2203	2.2196	2.2203	2.2196
C2	1.4811		1.3162	2.5838	2.5838	2.1626	1.0801	2.0901	2.0944	3.4661	2.7630	3.4661	2.7630
C3	2.4846	1.3162		3.7541	3.7541	2.6886	2.0702	1.0752	1.0769	4.4933	3.9748	4.4933	3.9748
C4	1.5042	2.5838	3.7541		1.4929	2.2013	2.8005	4.6227	4.1220	1.0753	1.0758	2.2172	2.2137
C5	1.5042	2.5838	3.7541	1.4929		2.2013	2.8005	4.6227	4.1220	2.2172	2.2137	1.0753	1.0758
H6	1.0764	2.1626	2.6886	2.2013	2.2013		3.0906	3.7600	2.5137	2.4802	3.0824	2.4802	3.0824
H7	2.1780	1.0801	2.0702	2.8005	2.8005	3.0906		2.4053	3.0436	3.8177	2.6065	3.8177	2.6065
H8	3.4624	2.0901	1.0752	4.6227	4.6227	3.7600	2.4053		1.8317	5.4259	4.6621	5.4259	4.6621
H9	2.7534	2.0944	1.0769	4.1220	4.1220	2.5137	3.0436	1.8317		4.6655	4.5471	4.6655	4.5471
H10	2.2203	3.4661	4.4933	1.0753	2.2172	2.4802	3.8177	5.4259	4.6655		1.8054	2.5183	3.0941
H11	2.2196	2.7630	3.9748	1.0758	2.2137	3.0824	2.6065	4.6621	4.5471	1.8054		3.0941	2.5072
H12	2.2203	3.4661	4.4933	2.2172	1.0753	2.4802	3.8177	5.4259	4.6655	2.5183	3.0941		1.8054
H13	2.2196	2.7630	3.9748	2.2137	1.0758	3.0824	2.6065	4.6621	4.5471	3.0941	2.5072	1.8054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.196	C1	C2	H7	115.618
C1	C4	C5	60.248	C1	C4	H10	117.843
C1	C4	H11	117.744	C1	C5	C4	60.248
C1	C5	H12	117.843	C1	C5	H13	117.744
C2	C1	C4	119.879	C2	C1	C5	119.879
C2	C1	H6	114.543	C2	C3	H8	121.526
C2	C3	H9	121.808	C3	C2	H7	119.186
C4	C1	H6	116.095	C4	C5	H12	118.478
C4	C5	H13	118.126	C5	C1	H6	116.095
C5	C4	H10	118.478	C5	C4	H11	118.126
H8	C3	H9	116.666	H10	C4	H11	114.130
H12	C5	H13	114.130

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: HF/6-31G(2df,p)

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	-0.091
2	C	-0.027
3	C	-0.390
4	C	-0.310
5	C	-0.310
6	H	0.134
7	H	0.131
8	H	0.143
9	H	0.137
10	H	0.147
11	H	0.145
12	H	0.147
13	H	0.145

	x	y	z	Total
	0.051	0.452	0.000	0.455
CHELPG
AIM
ESP

	x	y	z
x	6.936	0.992	0.000
y	0.992	10.166	0.000
z	0.000	0.000	5.711

<r²>	133.240
(<r²>)^1/2	11.543

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)