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	hartrees
Energy at 0K	-195.040643
Energy at 298.15K	-195.048827
HF Energy	-194.828124
Nuclear repulsion energy	162.820660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3110	19.42
2	A'	3271	3105	19.20
3	A'	3193	3031	8.07
4	A'	3192	3029	7.51
5	A'	3182	3021	14.40
6	A'	3165	3004	9.77
7	A'	1730	1642	21.67
8	A'	1553	1474	0.83
9	A'	1505	1428	0.21
10	A'	1389	1318	1.40
11	A'	1343	1275	3.21
12	A'	1262	1197	3.01
13	A'	1243	1180	1.65
14	A'	1088	1033	1.88
15	A'	1028	976	4.39
16	A'	983	933	35.10
17	A'	843	800	1.02
18	A'	785	745	0.27
19	A'	448	426	1.13
20	A'	272	258	1.21
21	A"	3257	3092	0.12
22	A"	3178	3017	20.38
23	A"	1514	1437	0.88
24	A"	1227	1165	0.58
25	A"	1156	1097	1.88
26	A"	1097	1041	5.14
27	A"	1033	980	8.55
28	A"	937	890	4.19
29	A"	915	869	43.06
30	A"	844	801	7.61
31	A"	683	649	3.83
32	A"	314	299	1.00
33	A"	123	117	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.388	0.287	0.000
C2	0.256	-1.042	0.000
C3	-0.396	-2.209	0.000
C4	0.256	1.437	0.750
C5	0.256	1.437	-0.750
H6	-1.475	0.267	0.000
H7	1.346	-1.041	0.000
H8	0.132	-3.156	0.000
H9	-1.481	-2.255	0.000
H10	-0.397	2.130	1.269
H11	1.191	1.238	1.262
H12	-0.397	2.130	-1.269
H13	1.191	1.238	-1.262

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4769	2.4964	1.5162	1.5162	1.0868	2.1844	3.4822	2.7672	2.2375	2.2345	2.2375	2.2345
C2	1.4769		1.3369	2.5898	2.5898	2.1700	1.0901	2.1176	2.1185	3.4782	2.7691	3.4782	2.7691
C3	2.4964	1.3369		3.7791	3.7791	2.7012	2.0974	1.0841	1.0859	4.5209	3.9997	4.5209	3.9997
C4	1.5162	2.5898	3.7791		1.4997	2.2194	2.8090	4.6553	4.1485	1.0845	1.0851	2.2322	2.2279
C5	1.5162	2.5898	3.7791	1.4997		2.2194	2.8090	4.6553	4.1485	2.2322	2.2279	1.0845	1.0851
H6	1.0868	2.1700	2.7012	2.2194	2.2194		3.1094	3.7815	2.5223	2.4984	3.1056	2.4984	3.1056
H7	2.1844	1.0901	2.0974	2.8090	2.8090	3.1094		2.4385	3.0766	3.8345	2.6100	3.8345	2.6100
H8	3.4822	2.1176	1.0841	4.6553	4.6553	3.7815	2.4385		1.8475	5.4618	4.6930	5.4618	4.6930
H9	2.7672	2.1185	1.0859	4.1485	4.1485	2.5223	3.0766	1.8475		4.6919	4.5758	4.6919	4.5758
H10	2.2375	3.4782	4.5209	1.0845	2.2322	2.4984	3.8345	5.4618	4.6919		1.8216	2.5383	3.1188
H11	2.2345	2.7691	3.9997	1.0851	2.2279	3.1056	2.6100	4.6930	4.5758	1.8216		3.1188	2.5247
H12	2.2375	3.4782	4.5209	2.2322	1.0845	2.4984	3.8345	5.4618	4.6919	2.5383	3.1188		1.8216
H13	2.2345	2.7691	3.9997	2.2279	1.0851	3.1056	2.6100	4.6930	4.5758	3.1188	2.5247	1.8216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.967	C1	C2	H7	115.803
C1	C4	C5	60.361	C1	C4	H10	117.752
C1	C4	H11	117.447	C1	C5	C4	60.361
C1	C5	H12	117.752	C1	C5	H13	117.447
C2	C1	C4	119.814	C2	C1	C5	119.814
C2	C1	H6	114.798	C2	C3	H8	121.667
C2	C3	H9	121.603	C3	C2	H7	119.230
C4	C1	H6	116.017	C4	C5	H12	118.610
C4	C5	H13	118.187	C5	C1	H6	116.017
C5	C4	H10	118.610	C5	C4	H11	118.187
H8	C3	H9	116.731	H10	C4	H11	114.197
H12	C5	H13	114.197

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B2PLYP/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	-0.150
2	C	-0.044
3	C	-0.373
4	C	-0.332
5	C	-0.332
6	H	0.154
7	H	0.132
8	H	0.146
9	H	0.142
10	H	0.165
11	H	0.164
12	H	0.165
13	H	0.164

	x	y	z	Total
	0.041	0.488	0.000	0.490
CHELPG
AIM
ESP

	x	y	z
x	6.893	0.819	0.000
y	0.819	10.153	0.000
z	0.000	0.000	5.288

<r²>	134.504
(<r²>)^1/2	11.598

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)