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	hartrees
Energy at 0K	-32.047367
Energy at 298.15K	-32.055798
HF Energy	-32.047367
Nuclear repulsion energy	88.613872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3386	3059	38.74
2	A'	3378	3052	47.14
3	A'	3316	2996	16.47
4	A'	3306	2987	3.65
5	A'	3293	2975	26.86
6	A'	3285	2967	13.75
7	A'	1827	1650	33.09
8	A'	1644	1485	1.40
9	A'	1587	1434	0.45
10	A'	1460	1319	4.84
11	A'	1416	1279	3.02
12	A'	1325	1197	2.74
13	A'	1289	1165	3.07
14	A'	1165	1052	1.45
15	A'	1081	977	3.76
16	A'	1016	918	47.08
17	A'	873	788	2.40
18	A'	817	738	0.86
19	A'	466	421	1.65
20	A'	286	259	1.45
21	A"	3362	3037	0.20
22	A"	3277	2960	41.17
23	A"	1592	1438	0.24
24	A"	1299	1173	0.71
25	A"	1238	1118	0.87
26	A"	1185	1070	3.37
27	A"	1120	1012	14.08
28	A"	1036	936	60.06
29	A"	1007	910	20.60
30	A"	884	798	10.09
31	A"	728	658	5.83
32	A"	335	303	1.13
33	A"	121	109	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.394	0.294	0.000
C2	0.255	-1.049	0.000
C3	-0.393	-2.209	0.000
C4	0.255	1.436	0.753
C5	0.255	1.436	-0.753
H6	-1.472	0.273	0.000
H7	1.337	-1.052	0.000
H8	0.137	-3.147	0.000
H9	-1.471	-2.258	0.000
H10	-0.390	2.131	1.265
H11	1.185	1.237	1.261
H12	-0.390	2.131	-1.265
H13	1.185	1.237	-1.261

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4918	2.5027	1.5142	1.5142	1.0786	2.1931	3.4817	2.7701	2.2307	2.2297	2.2307	2.2297
C2	1.4918		1.3284	2.5969	2.5969	2.1758	1.0819	2.1012	2.1075	3.4830	2.7711	3.4830	2.7711
C3	2.5027	1.3284		3.7779	3.7779	2.7069	2.0808	1.0777	1.0794	4.5206	3.9938	4.5206	3.9938
C4	1.5142	2.5969	3.7779		1.5053	2.2143	2.8161	4.6462	4.1468	1.0777	1.0782	2.2294	2.2266
C5	1.5142	2.5969	3.7779	1.5053		2.2143	2.8161	4.6462	4.1468	2.2294	2.2266	1.0777	1.0782
H6	1.0786	2.1758	2.7069	2.2143	2.2143		3.1067	3.7803	2.5317	2.4947	3.0951	2.4947	3.0951
H7	2.1931	1.0819	2.0808	2.8161	2.8161	3.1067		2.4139	3.0561	3.8364	2.6177	3.8364	2.6177
H8	3.4817	2.1012	1.0777	4.6462	4.6462	3.7803	2.4139		1.8376	5.4532	4.6802	5.4532	4.6802
H9	2.7701	2.1075	1.0794	4.1468	4.1468	2.5317	3.0561	1.8376		4.6943	4.5672	4.6943	4.5672
H10	2.2307	3.4830	4.5206	1.0777	2.2294	2.4947	3.8364	5.4532	4.6943		1.8112	2.5302	3.1080
H11	2.2297	2.7711	3.9938	1.0782	2.2266	3.0951	2.6177	4.6802	4.5672	1.8112		3.1080	2.5212
H12	2.2307	3.4830	4.5206	2.2294	1.0777	2.4947	3.8364	5.4532	4.6943	2.5302	3.1080		1.8112
H13	2.2297	2.7711	3.9938	2.2266	1.0782	3.0951	2.6177	4.6802	4.5672	3.1080	2.5212	1.8112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.005	C1	C2	H7	115.969
C1	C4	C5	60.194	C1	C4	H10	117.787
C1	C4	H11	117.668	C1	C5	C4	60.194
C1	C5	H12	117.787	C1	C5	H13	117.668
C2	C1	C4	119.512	C2	C1	C5	119.512
C2	C1	H6	114.711	C2	C3	H8	121.338
C2	C3	H9	121.824	C3	C2	H7	119.026
C4	C1	H6	116.294	C4	C5	H12	118.389
C4	C5	H13	118.105	C5	C1	H6	116.294
C5	C4	H10	118.389	C5	C4	H11	118.105
H8	C3	H9	116.838	H10	C4	H11	114.298
H12	C5	H13	114.298

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: HF/CEP-121G*

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	0.038
2	C	-0.068
3	C	-0.561
4	C	-0.455
5	C	-0.455
6	H	0.222
7	H	0.193
8	H	0.174
9	H	0.182
10	H	0.183
11	H	0.183
12	H	0.183
13	H	0.183

	x	y	z	Total
	0.029	0.508	0.000	0.509
CHELPG
AIM
ESP

	x	y	z
x	7.300	1.172	0.000
y	1.172	10.737	0.000
z	0.000	0.000	6.288

<r²>	111.137
(<r²>)^1/2	10.542

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)