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	hartrees
Energy at 0K	-195.243229
Energy at 298.15K	-195.251460
HF Energy	-195.243229
Nuclear repulsion energy	162.025423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3128	38.24
2	A'	3250	3127	14.31
3	A'	3172	3052	10.97
4	A'	3164	3044	4.40
5	A'	3161	3040	15.48
6	A'	3132	3013	13.07
7	A'	1722	1656	27.73
8	A'	1536	1477	1.18
9	A'	1508	1451	0.28
10	A'	1390	1337	0.75
11	A'	1357	1306	2.30
12	A'	1264	1216	3.63
13	A'	1229	1182	0.77
14	A'	1097	1056	5.18
15	A'	1039	1000	4.20
16	A'	967	931	41.15
17	A'	841	809	1.77
18	A'	789	759	0.71
19	A'	456	438	1.54
20	A'	278	267	1.09
21	A"	3235	3112	0.11
22	A"	3155	3035	21.49
23	A"	1516	1459	2.91
24	A"	1226	1180	0.85
25	A"	1159	1115	0.48
26	A"	1124	1081	10.98
27	A"	1041	1001	5.67
28	A"	959	923	46.67
29	A"	931	896	12.23
30	A"	831	799	14.71
31	A"	687	661	3.34
32	A"	317	305	1.34
33	A"	121	117	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.389	0.282	0.000
C2	0.255	-1.049	0.000
C3	-0.395	-2.221	0.000
C4	0.255	1.448	0.755
C5	0.255	1.448	-0.755
H6	-1.476	0.258	0.000
H7	1.347	-1.045	0.000
H8	0.133	-3.169	0.000
H9	-1.481	-2.273	0.000
H10	-0.400	2.137	1.278
H11	1.191	1.256	1.271
H12	-0.400	2.137	-1.278
H13	1.191	1.256	-1.271

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4794	2.5037	1.5307	1.5307	1.0871	2.1852	3.4910	2.7790	2.2521	2.2497	2.2521	2.2497
C2	1.4794		1.3403	2.6087	2.6087	2.1689	1.0919	2.1236	2.1242	3.4947	2.7943	3.4947	2.7943
C3	2.5037	1.3403		3.8019	3.8019	2.7040	2.1023	1.0852	1.0873	4.5414	4.0281	4.5414	4.0281
C4	1.5307	2.6087	3.8019		1.5106	2.2323	2.8239	4.6800	4.1747	1.0851	1.0856	2.2448	2.2405
C5	1.5307	2.6087	3.8019	1.5106		2.2323	2.8239	4.6800	4.1747	2.2448	2.2405	1.0851	1.0856
H6	1.0871	2.1689	2.7040	2.2323	2.2323		3.1088	3.7856	2.5305	2.5143	3.1186	2.5143	3.1186
H7	2.1852	1.0919	2.1023	2.8239	2.8239	3.1088		2.4473	3.0835	3.8480	2.6336	3.8480	2.6336
H8	3.4910	2.1236	1.0852	4.6800	4.6800	3.7856	2.4473		1.8461	5.4837	4.7248	5.4837	4.7248
H9	2.7790	2.1242	1.0873	4.1747	4.1747	2.5305	3.0835	1.8461		4.7166	4.6057	4.7166	4.6057
H10	2.2521	3.4947	4.5414	1.0851	2.2448	2.5143	3.8480	5.4837	4.7166		1.8183	2.5564	3.1315
H11	2.2497	2.7943	4.0281	1.0856	2.2405	3.1186	2.6336	4.7248	4.6057	1.8183		3.1315	2.5427
H12	2.2521	3.4947	4.5414	2.2448	1.0851	2.5143	3.8480	5.4837	4.7166	2.5564	3.1315		1.8183
H13	2.2497	2.7943	4.0281	2.2405	1.0856	3.1186	2.6336	4.7248	4.6057	3.1315	2.5427	1.8183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.157	C1	C2	H7	115.569
C1	C4	C5	60.433	C1	C4	H10	117.839
C1	C4	H11	117.590	C1	C5	C4	60.433
C1	C5	H12	117.839	C1	C5	H13	117.590
C2	C1	C4	120.135	C2	C1	C5	120.135
C2	C1	H6	114.499	C2	C3	H8	121.865
C2	C3	H9	121.757	C3	C2	H7	119.274
C4	C1	H6	115.985	C4	C5	H12	118.808
C4	C5	H13	118.382	C5	C1	H6	115.985
C5	C4	H10	118.808	C5	C4	H11	118.382
H8	C3	H9	116.378	H10	C4	H11	113.787
H12	C5	H13	113.787

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B3LYP/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	-0.185
2	C	-0.002
3	C	-0.320
4	C	-0.279
5	C	-0.279
6	H	0.133
7	H	0.109
8	H	0.120
9	H	0.119
10	H	0.146
11	H	0.146
12	H	0.146
13	H	0.146

	x	y	z	Total
	0.053	0.528	0.000	0.531
CHELPG
AIM
ESP

	x	y	z
x	6.906	0.895	0.000
y	0.895	10.355	0.000
z	0.000	0.000	5.193

<r²>	135.807
(<r²>)^1/2	11.654

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)