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	hartrees
Energy at 0K	-195.088699
Energy at 298.15K	-195.096734
HF Energy	-195.088699
Nuclear repulsion energy	162.577442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3134	15.98
2	A'	3152	3132	11.45
3	A'	3078	3058	9.22
4	A'	3066	3046	1.77
5	A'	3066	3046	14.46
6	A'	3040	3021	9.21
7	A'	1647	1636	44.01
8	A'	1448	1438	1.27
9	A'	1416	1407	0.34
10	A'	1313	1305	0.90
11	A'	1273	1265	2.50
12	A'	1201	1193	4.90
13	A'	1188	1180	1.07
14	A'	1004	997	2.13
15	A'	972	965	2.55
16	A'	946	940	44.60
17	A'	805	800	1.17
18	A'	745	741	0.19
19	A'	434	431	1.25
20	A'	259	257	1.17
21	A"	3139	3119	0.11
22	A"	3063	3043	19.96
23	A"	1414	1405	2.42
24	A"	1156	1149	0.90
25	A"	1085	1078	2.78
26	A"	1025	1019	6.36
27	A"	983	977	9.27
28	A"	885	879	10.47
29	A"	875	869	38.13
30	A"	803	798	5.13
31	A"	661	656	7.39
32	A"	302	300	0.98
33	A"	125	124	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.392	0.284	0.000
C2	0.253	-1.038	0.000
C3	-0.387	-2.214	0.000
C4	0.253	1.439	0.750
C5	0.253	1.439	-0.750
H6	-1.484	0.266	0.000
H7	1.350	-1.030	0.000
H8	0.158	-3.158	0.000
H9	-1.477	-2.270	0.000
H10	-0.408	2.130	1.272
H11	1.192	1.236	1.264
H12	-0.408	2.130	-1.272
H13	1.192	1.236	-1.264

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4717	2.4985	1.5210	1.5210	1.0916	2.1822	3.4860	2.7754	2.2417	2.2390	2.2417	2.2390
C2	1.4717		1.3389	2.5887	2.5887	2.1722	1.0966	2.1219	2.1243	3.4776	2.7659	3.4776	2.7659
C3	2.4985	1.3389		3.7844	3.7844	2.7121	2.1020	1.0896	1.0921	4.5268	3.9991	4.5268	3.9991
C4	1.5210	2.5887	3.7844		1.5001	2.2262	2.8042	4.6592	4.1616	1.0892	1.0896	2.2366	2.2316
C5	1.5210	2.5887	3.7844	1.5001		2.2262	2.8042	4.6592	4.1616	2.2366	2.2316	1.0892	1.0896
H6	1.0916	2.1722	2.7121	2.2262	2.2262		3.1159	3.7972	2.5363	2.5000	3.1141	2.5000	3.1141
H7	2.1822	1.0966	2.1020	2.8042	2.8042	3.1159		2.4392	3.0873	3.8332	2.5993	3.8332	2.5993
H8	3.4860	2.1219	1.0896	4.6592	4.6592	3.7972	2.4392		1.8606	5.4684	4.6876	5.4684	4.6876
H9	2.7754	2.1243	1.0921	4.1616	4.1616	2.5363	3.0873	1.8606		4.7037	4.5843	4.7037	4.5843
H10	2.2417	3.4776	4.5268	1.0892	2.2366	2.5000	3.8332	5.4684	4.7037		1.8329	2.5437	3.1290
H11	2.2390	2.7659	3.9991	1.0896	2.2316	3.1141	2.5993	4.6876	4.5843	1.8329		3.1290	2.5283
H12	2.2417	3.4776	4.5268	2.2366	1.0892	2.5000	3.8332	5.4684	4.7037	2.5437	3.1290		1.8329
H13	2.2390	2.7659	3.9991	2.2316	1.0896	3.1141	2.5993	4.6876	4.5843	3.1290	2.5283	1.8329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.428	C1	C2	H7	115.582
C1	C4	C5	60.453	C1	C4	H10	117.417
C1	C4	H11	117.147	C1	C5	C4	60.453
C1	C5	H12	117.417	C1	C5	H13	117.147
C2	C1	C4	119.764	C2	C1	C5	119.764
C2	C1	H6	115.058	C2	C3	H8	121.464
C2	C3	H9	121.495	C3	C2	H7	118.990
C4	C1	H6	115.907	C4	C5	H12	118.626
C4	C5	H13	118.149	C5	C1	H6	115.907
C5	C4	H10	118.626	C5	C4	H11	118.149
H8	C3	H9	117.041	H10	C4	H11	114.546
H12	C5	H13	114.546

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBEPBE/aug-cc-pVTZ

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	0.427
2	C	-0.173
3	C	-0.962
4	C	-0.523
5	C	-0.523
6	H	0.113
7	H	0.320
8	H	0.295
9	H	0.146
10	H	0.205
11	H	0.234
12	H	0.205
13	H	0.234

	x	y	z	Total
	0.003	0.682	0.000	0.682
CHELPG
AIM
ESP

	x	y	z
x	8.474	1.029	0.000
y	1.029	12.767	0.000
z	0.000	0.000	8.109

<r²>	135.270
(<r²>)^1/2	11.631

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)