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	hartrees
Energy at 0K	-194.649788
Energy at 298.15K	-194.657967
HF Energy	-193.972678
Nuclear repulsion energy	162.804668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3118	17.89
2	A'	3279	3116	11.76
3	A'	3194	3036	8.64
4	A'	3182	3024	2.59
5	A'	3179	3021	10.30
6	A'	3163	3006	9.22
7	A'	1702	1617	19.83
8	A'	1540	1463	2.18
9	A'	1489	1415	0.36
10	A'	1374	1306	0.43
11	A'	1330	1264	3.07
12	A'	1256	1194	3.13
13	A'	1242	1180	2.07
14	A'	1074	1021	5.82
15	A'	1023	972	4.93
16	A'	986	937	38.34
17	A'	842	800	1.37
18	A'	786	747	0.32
19	A'	449	427	1.19
20	A'	270	256	1.05
21	A"	3267	3105	0.09
22	A"	3174	3016	15.44
23	A"	1499	1425	3.54
24	A"	1220	1159	0.83
25	A"	1142	1085	3.64
26	A"	1078	1024	6.45
27	A"	1009	958	14.72
28	A"	934	888	9.08
29	A"	877	834	49.97
30	A"	850	807	5.88
31	A"	677	643	6.66
32	A"	315	300	1.66
33	A"	119	114	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.392	0.287	0.000
C2	0.258	-1.038	0.000
C3	-0.399	-2.208	0.000
C4	0.258	1.434	0.752
C5	0.258	1.434	-0.752
H6	-1.480	0.275	0.000
H7	1.349	-1.040	0.000
H8	0.132	-3.153	0.000
H9	-1.485	-2.248	0.000
H10	-0.395	2.130	1.266
H11	1.193	1.225	1.260
H12	-0.395	2.130	-1.266
H13	1.193	1.225	-1.260

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4757	2.4949	1.5172	1.5172	1.0873	2.1893	3.4801	2.7601	2.2361	2.2312	2.2361	2.2312
C2	1.4757		1.3416	2.5833	2.5833	2.1774	1.0915	2.1192	2.1210	3.4735	2.7532	3.4735	2.7532
C3	2.4949	1.3416		3.7757	3.7757	2.7076	2.1024	1.0844	1.0861	4.5190	3.9877	4.5190	3.9877
C4	1.5172	2.5833	3.7757		1.5033	2.2192	2.8062	4.6499	4.1416	1.0841	1.0847	2.2321	2.2283
C5	1.5172	2.5833	3.7757	1.5033		2.2192	2.8062	4.6499	4.1416	2.2321	2.2283	1.0841	1.0847
H6	1.0873	2.1774	2.7076	2.2192	2.2192		3.1192	3.7880	2.5227	2.4944	3.1032	2.4944	3.1032
H7	2.1893	1.0915	2.1024	2.8062	2.8062	3.1192		2.4390	3.0803	3.8332	2.5961	3.8332	2.5961
H8	3.4801	2.1192	1.0844	4.6499	4.6499	3.7880	2.4390		1.8526	5.4586	4.6775	5.4586	4.6775
H9	2.7601	2.1210	1.0861	4.1416	4.1416	2.5227	3.0803	1.8526		4.6859	4.5619	4.6859	4.5619
H10	2.2361	3.4735	4.5190	1.0841	2.2321	2.4944	3.8332	5.4586	4.6859		1.8275	2.5323	3.1180
H11	2.2312	2.7532	3.9877	1.0847	2.2283	3.1032	2.5961	4.6775	4.5619	1.8275		3.1180	2.5203
H12	2.2361	3.4735	4.5190	2.2321	1.0841	2.4944	3.8332	5.4586	4.6859	2.5323	3.1180		1.8275
H13	2.2312	2.7532	3.9877	2.2283	1.0847	3.1032	2.5961	4.6775	4.5619	3.1180	2.5203	1.8275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.566	C1	C2	H7	116.234
C1	C4	C5	60.302	C1	C4	H10	117.580
C1	C4	H11	117.110	C1	C5	C4	60.302
C1	C5	H12	117.580	C1	C5	H13	117.110
C2	C1	C4	119.333	C2	C1	C5	119.333
C2	C1	H6	115.487	C2	C3	H8	121.385
C2	C3	H9	121.417	C3	C2	H7	119.200
C4	C1	H6	115.895	C4	C5	H12	118.332
C4	C5	H13	117.957	C5	C1	H6	115.895
C5	C4	H10	118.332	C5	C4	H11	117.957
H8	C3	H9	117.198	H10	C4	H11	114.837
H12	C5	H13	114.837

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: MP2/6-311G*

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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All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: MP2/6-311G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)