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	hartrees
Energy at 0K	-195.144876
Energy at 298.15K	-195.153148
HF Energy	-195.144876
Nuclear repulsion energy	162.736146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3282	15.82
2	A'	3277	3277	15.66
3	A'	3200	3200	6.83
4	A'	3189	3189	4.18
5	A'	3188	3188	6.02
6	A'	3155	3155	10.70
7	A'	1756	1756	26.80
8	A'	1547	1547	2.15
9	A'	1511	1511	0.22
10	A'	1398	1398	0.36
11	A'	1355	1355	2.55
12	A'	1273	1273	3.89
13	A'	1253	1253	0.97
14	A'	1108	1108	5.54
15	A'	1039	1039	5.13
16	A'	996	996	43.20
17	A'	851	851	1.61
18	A'	794	794	0.33
19	A'	459	459	1.30
20	A'	277	277	0.92
21	A"	3268	3268	0.05
22	A"	3184	3184	12.15
23	A"	1516	1516	4.40
24	A"	1226	1226	1.16
25	A"	1167	1167	0.17
26	A"	1132	1132	12.77
27	A"	1057	1057	3.30
28	A"	993	993	51.91
29	A"	959	959	18.95
30	A"	862	862	10.55
31	A"	696	696	5.92
32	A"	322	322	1.60
33	A"	113	113	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.393	0.286	0.000
C2	0.256	-1.042	0.000
C3	-0.393	-2.209	0.000
C4	0.256	1.437	0.753
C5	0.256	1.437	-0.753
H6	-1.478	0.259	0.000
H7	1.346	-1.030	0.000
H8	0.134	-3.156	0.000
H9	-1.478	-2.254	0.000
H10	-0.392	2.131	1.272
H11	1.188	1.234	1.266
H12	-0.392	2.131	-1.272
H13	1.188	1.234	-1.266

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4775	2.4945	1.5205	1.5205	1.0854	2.1812	3.4813	2.7615	2.2419	2.2364	2.2419	2.2364
C2	1.4775		1.3350	2.5903	2.5903	2.1674	1.0910	2.1172	2.1149	3.4797	2.7659	3.4797	2.7659
C3	2.4945	1.3350		3.7784	3.7784	2.6959	2.1011	1.0833	1.0857	4.5230	3.9941	4.5230	3.9941
C4	1.5205	2.5903	3.7784		1.5053	2.2269	2.8003	4.6550	4.1461	1.0826	1.0837	2.2367	2.2328
C5	1.5205	2.5903	3.7784	1.5053		2.2269	2.8003	4.6550	4.1461	2.2367	2.2328	1.0826	1.0837
H6	1.0854	2.1674	2.6959	2.2269	2.2269		3.1049	3.7758	2.5129	2.5111	3.1083	2.5111	3.1083
H7	2.1812	1.0910	2.1011	2.8003	2.8003	3.1049		2.4471	3.0779	3.8258	2.5984	3.8258	2.5984
H8	3.4813	2.1172	1.0833	4.6550	4.6550	3.7758	2.4471		1.8465	5.4633	4.6882	5.4633	4.6882
H9	2.7615	2.1149	1.0857	4.1461	4.1461	2.5129	3.0779	1.8465		4.6935	4.5686	4.6935	4.5686
H10	2.2419	3.4797	4.5230	1.0826	2.2367	2.5111	3.8258	5.4633	4.6935		1.8174	2.5449	3.1218
H11	2.2364	2.7659	3.9941	1.0837	2.2328	3.1083	2.5984	4.6882	4.5686	1.8174		3.1218	2.5316
H12	2.2419	3.4797	4.5230	2.2367	1.0826	2.5111	3.8258	5.4633	4.6935	2.5449	3.1218		1.8174
H13	2.2364	2.7659	3.9941	2.2328	1.0837	3.1083	2.5984	4.6882	4.5686	3.1218	2.5316	1.8174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.903	C1	C2	H7	115.423
C1	C4	C5	60.330	C1	C4	H10	117.929
C1	C4	H11	117.369	C1	C5	C4	60.330
C1	C5	H12	117.929	C1	C5	H13	117.369
C2	C1	C4	119.529	C2	C1	C5	119.529
C2	C1	H6	114.629	C2	C3	H8	121.856
C2	C3	H9	121.437	C3	C2	H7	119.674
C4	C1	H6	116.429	C4	C5	H12	118.693
C4	C5	H13	118.262	C5	C1	H6	116.429
C5	C4	H10	118.693	C5	C4	H11	118.262
H8	C3	H9	116.707	H10	C4	H11	114.051
H12	C5	H13	114.051

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: M06-2X/6-31G

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	-0.235
2	C	-0.035
3	C	-0.351
4	C	-0.316
5	C	-0.316
6	H	0.163
7	H	0.137
8	H	0.142
9	H	0.139
10	H	0.170
11	H	0.167
12	H	0.170
13	H	0.167

	x	y	z	Total
	0.037	0.480	0.000	0.481
CHELPG
AIM
ESP

	x	y	z
x	6.865	0.887	0.000
y	0.887	10.005	0.000
z	0.000	0.000	5.165

<r²>	134.525
(<r²>)^1/2	11.598

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)