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	hartrees
Energy at 0K	-195.367954
Energy at 298.15K	-195.376152
HF Energy	-195.367954
Nuclear repulsion energy	163.249626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3109	29.57
2	A'	3216	3108	5.37
3	A'	3146	3041	11.09
4	A'	3133	3029	3.46
5	A'	3130	3026	14.76
6	A'	3112	3009	8.66
7	A'	1701	1645	35.03
8	A'	1507	1456	1.12
9	A'	1471	1422	0.43
10	A'	1362	1316	1.14
11	A'	1326	1282	2.54
12	A'	1239	1197	3.92
13	A'	1215	1175	1.40
14	A'	1054	1019	2.56
15	A'	1014	980	2.75
16	A'	957	925	42.03
17	A'	828	800	1.35
18	A'	771	745	0.30
19	A'	447	433	1.36
20	A'	272	263	1.20
21	A"	3201	3094	0.10
22	A"	3127	3022	22.98
23	A"	1474	1425	1.66
24	A"	1202	1162	0.78
25	A"	1134	1096	1.83
26	A"	1080	1044	6.01
27	A"	1027	993	8.44
28	A"	933	902	30.28
29	A"	912	881	19.15
30	A"	824	796	9.26
31	A"	683	660	5.35
32	A"	315	305	1.02
33	A"	126	122	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.389	0.285	0.000
C2	0.253	-1.040	0.000
C3	-0.388	-2.205	0.000
C4	0.253	1.435	0.748
C5	0.253	1.435	-0.748
H6	-1.472	0.265	0.000
H7	1.340	-1.037	0.000
H8	0.148	-3.144	0.000
H9	-1.470	-2.259	0.000
H10	-0.401	2.123	1.265
H11	1.185	1.238	1.259
H12	-0.401	2.123	-1.265
H13	1.185	1.238	-1.259

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4724	2.4900	1.5147	1.5147	1.0828	2.1761	3.4709	2.7635	2.2315	2.2295	2.2315	2.2295
C2	1.4724		1.3290	2.5860	2.5860	2.1629	1.0874	2.1064	2.1094	3.4693	2.7649	3.4693	2.7649
C3	2.4900	1.3290		3.7709	3.7709	2.6979	2.0856	1.0811	1.0833	4.5093	3.9890	4.5093	3.9890
C4	1.5147	2.5860	3.7709		1.4969	2.2137	2.8019	4.6411	4.1434	1.0808	1.0812	2.2260	2.2221
C5	1.5147	2.5860	3.7709	1.4969		2.2137	2.8019	4.6411	4.1434	2.2260	2.2221	1.0808	1.0812
H6	1.0828	2.1629	2.6979	2.2137	2.2137		3.0984	3.7748	2.5240	2.4893	3.0966	2.4893	3.0966
H7	2.1761	1.0874	2.0856	2.8019	2.8019	3.0984		2.4213	3.0638	3.8231	2.6042	3.8231	2.6042
H8	3.4709	2.1064	1.0811	4.6411	4.6411	3.7748	2.4213		1.8442	5.4449	4.6758	5.4449	4.6758
H9	2.7635	2.1094	1.0833	4.1434	4.1434	2.5240	3.0638	1.8442		4.6841	4.5670	4.6841	4.5670
H10	2.2315	3.4693	4.5093	1.0808	2.2260	2.4893	3.8231	5.4449	4.6841		1.8168	2.5300	3.1097
H11	2.2295	2.7649	3.9890	1.0812	2.2221	3.0966	2.6042	4.6758	4.5670	1.8168		3.1097	2.5177
H12	2.2315	3.4693	4.5093	2.2260	1.0808	2.4893	3.8231	5.4449	4.6841	2.5300	3.1097		1.8168
H13	2.2295	2.7649	3.9890	2.2221	1.0812	3.0966	2.6042	4.6758	4.5670	3.1097	2.5177	1.8168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.375	C1	C2	H7	115.631
C1	C4	C5	60.388	C1	C4	H10	117.607
C1	C4	H11	117.401	C1	C5	C4	60.388
C1	C5	H12	117.607	C1	C5	H13	117.401
C2	C1	C4	119.923	C2	C1	C5	119.923
C2	C1	H6	114.799	C2	C3	H8	121.507
C2	C3	H9	121.622	C3	C2	H7	118.995
C4	C1	H6	115.922	C4	C5	H12	118.551
C4	C5	H13	118.169	C5	C1	H6	115.922
C5	C4	H10	118.551	C5	C4	H11	118.169
H8	C3	H9	116.871	H10	C4	H11	114.347
H12	C5	H13	114.347

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B3LYP/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	0.007
2	C	-0.073
3	C	-0.304
4	C	-0.226
5	C	-0.226
6	H	0.099
7	H	0.102
8	H	0.105
9	H	0.102
10	H	0.105
11	H	0.102
12	H	0.105
13	H	0.102

	x	y	z	Total
	0.023	0.585	0.000	0.585
CHELPG
AIM
ESP

	x	y	z
x	7.759	1.000	0.000
y	1.000	11.603	0.000
z	0.000	0.000	6.798

<r²>	134.360
(<r²>)^1/2	11.591

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)