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	hartrees
Energy at 0K	-194.709906
Energy at 298.15K	-194.718105
HF Energy	-193.986569
Nuclear repulsion energy	162.856334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3121	14.76
2	A'	3281	3117	11.57
3	A'	3198	3038	7.69
4	A'	3183	3025	1.76
5	A'	3180	3022	9.35
6	A'	3165	3007	8.85
7	A'	1696	1611	19.02
8	A'	1528	1452	1.41
9	A'	1477	1404	0.30
10	A'	1367	1299	0.60
11	A'	1313	1248	3.47
12	A'	1248	1186	2.47
13	A'	1239	1177	2.84
14	A'	1078	1025	4.91
15	A'	1012	962	4.03
16	A'	985	936	34.77
17	A'	841	799	1.18
18	A'	786	746	0.32
19	A'	446	424	1.05
20	A'	267	254	1.08
21	A"	3271	3108	0.07
22	A"	3176	3018	13.85
23	A"	1487	1413	1.96
24	A"	1217	1157	0.77
25	A"	1143	1086	3.05
26	A"	1085	1031	5.22
27	A"	1016	966	13.11
28	A"	934	887	8.69
29	A"	885	840	41.08
30	A"	849	807	5.99
31	A"	676	643	5.58
32	A"	316	301	1.25
33	A"	123	117	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.394	0.287	0.000
C2	0.258	-1.037	0.000
C3	-0.399	-2.206	0.000
C4	0.258	1.432	0.752
C5	0.258	1.432	-0.752
H6	-1.481	0.272	0.000
H7	1.349	-1.033	0.000
H8	0.133	-3.151	0.000
H9	-1.485	-2.240	0.000
H10	-0.394	2.131	1.265
H11	1.193	1.219	1.258
H12	-0.394	2.131	-1.265
H13	1.193	1.219	-1.258

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4756	2.4937	1.5172	1.5172	1.0868	2.1864	3.4787	2.7530	2.2355	2.2295	2.2355	2.2295
C2	1.4756		1.3416	2.5810	2.5810	2.1761	1.0910	2.1184	2.1179	3.4722	2.7470	3.4722	2.7470
C3	2.4937	1.3416		3.7733	3.7733	2.7045	2.1050	1.0844	1.0862	4.5178	3.9815	4.5178	3.9815
C4	1.5172	2.5810	3.7733		1.5043	2.2212	2.7990	4.6466	4.1341	1.0840	1.0847	2.2315	2.2277
C5	1.5172	2.5810	3.7733	1.5043		2.2212	2.7990	4.6466	4.1341	2.2315	2.2277	1.0840	1.0847
H6	1.0868	2.1761	2.7045	2.2212	2.2212		3.1160	3.7850	2.5127	2.4968	3.1030	2.4968	3.1030
H7	2.1864	1.0910	2.1050	2.7990	2.7990	3.1160		2.4422	3.0799	3.8270	2.5846	3.8270	2.5846
H8	3.4787	2.1184	1.0844	4.6466	4.6466	3.7850	2.4422		1.8567	5.4569	4.6698	5.4569	4.6698
H9	2.7530	2.1179	1.0862	4.1341	4.1341	2.5127	3.0799	1.8567		4.6793	4.5521	4.6793	4.5521
H10	2.2355	3.4722	4.5178	1.0840	2.2315	2.4968	3.8270	5.4569	4.6793		1.8303	2.5290	3.1169
H11	2.2295	2.7470	3.9815	1.0847	2.2277	3.1030	2.5846	4.6698	4.5521	1.8303		3.1169	2.5169
H12	2.2355	3.4722	4.5178	2.2315	1.0840	2.4968	3.8270	5.4569	4.6793	2.5290	3.1169		1.8303
H13	2.2295	2.7470	3.9815	2.2277	1.0847	3.1030	2.5846	4.6698	4.5521	3.1169	2.5169	1.8303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.479	C1	C2	H7	116.029
C1	C4	C5	60.279	C1	C4	H10	117.539
C1	C4	H11	116.960	C1	C5	C4	60.279
C1	C5	H12	117.539	C1	C5	H13	116.960
C2	C1	C4	119.170	C2	C1	C5	119.170
C2	C1	H6	115.424	C2	C3	H8	121.302
C2	C3	H9	121.102	C3	C2	H7	119.491
C4	C1	H6	116.099	C4	C5	H12	118.206
C4	C5	H13	117.823	C5	C1	H6	116.099
C5	C4	H10	118.206	C5	C4	H11	117.823
H8	C3	H9	117.596	H10	C4	H11	115.121
H12	C5	H13	115.121

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)