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	hartrees
Energy at 0K	-195.084043
Energy at 298.15K	-195.092219
HF Energy	-195.084043
Nuclear repulsion energy	163.322453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3110	31.23
2	A'	3243	3108	12.43
3	A'	3171	3039	12.02
4	A'	3156	3025	3.13
5	A'	3152	3021	18.15
6	A'	3138	3008	11.59
7	A'	1731	1659	34.41
8	A'	1522	1459	2.06
9	A'	1474	1413	0.25
10	A'	1371	1314	0.78
11	A'	1324	1269	2.84
12	A'	1250	1198	3.39
13	A'	1239	1187	2.22
14	A'	1055	1011	1.66
15	A'	1013	971	6.24
16	A'	985	944	45.59
17	A'	837	802	1.18
18	A'	777	745	0.24
19	A'	448	430	1.32
20	A'	268	257	1.20
21	A"	3228	3095	0.12
22	A"	3147	3016	25.16
23	A"	1474	1413	3.73
24	A"	1207	1157	0.96
25	A"	1131	1084	3.26
26	A"	1067	1023	7.73
27	A"	1022	979	9.33
28	A"	934	895	2.31
29	A"	912	874	59.31
30	A"	841	806	5.81
31	A"	683	655	7.42
32	A"	312	299	1.45
33	A"	124	119	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.391	0.286	0.000
C2	0.252	-1.036	0.000
C3	-0.386	-2.203	0.000
C4	0.252	1.431	0.747
C5	0.252	1.431	-0.747
H6	-1.478	0.268	0.000
H7	1.344	-1.030	0.000
H8	0.152	-3.145	0.000
H9	-1.472	-2.259	0.000
H10	-0.402	2.123	1.266
H11	1.187	1.230	1.260
H12	-0.402	2.123	-1.266
H13	1.187	1.230	-1.260

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4704	2.4890	1.5112	1.5112	1.0868	2.1775	3.4737	2.7652	2.2311	2.2295	2.2311	2.2295
C2	1.4704		1.3301	2.5780	2.5780	2.1668	1.0913	2.1112	2.1139	3.4657	2.7566	3.4657	2.7566
C3	2.4890	1.3301		3.7648	3.7648	2.7017	2.0900	1.0850	1.0871	4.5075	3.9813	4.5075	3.9813
C4	1.5112	2.5780	3.7648		1.4935	2.2144	2.7940	4.6379	4.1414	1.0845	1.0851	2.2268	2.2230
C5	1.5112	2.5780	3.7648	1.4935		2.2144	2.7940	4.6379	4.1414	2.2268	2.2230	1.0845	1.0851
H6	1.0868	2.1668	2.7017	2.2144	2.2144		3.1058	3.7825	2.5277	2.4902	3.1007	2.4902	3.1007
H7	2.1775	1.0913	2.0900	2.7940	2.7940	3.1058		2.4275	3.0721	3.8198	2.5927	3.8198	2.5927
H8	3.4737	2.1112	1.0850	4.6379	4.6379	3.7825	2.4275		1.8498	5.4462	4.6693	5.4462	4.6693
H9	2.7652	2.1139	1.0871	4.1414	4.1414	2.5277	3.0721	1.8498		4.6854	4.5645	4.6854	4.5645
H10	2.2311	3.4657	4.5075	1.0845	2.2268	2.4902	3.8198	5.4462	4.6854		1.8223	2.5325	3.1151
H11	2.2295	2.7566	3.9813	1.0851	2.2230	3.1007	2.5927	4.6693	4.5645	1.8223		3.1151	2.5204
H12	2.2311	3.4657	4.5075	2.2268	1.0845	2.4902	3.8198	5.4462	4.6854	2.5325	3.1151		1.8223
H13	2.2295	2.7566	3.9813	2.2230	1.0851	3.1007	2.5927	4.6693	4.5645	3.1151	2.5204	1.8223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.365	C1	C2	H7	115.629
C1	C4	C5	60.385	C1	C4	H10	117.593
C1	C4	H11	117.404	C1	C5	C4	60.385
C1	C5	H12	117.593	C1	C5	H13	117.404
C2	C1	C4	119.678	C2	C1	C5	119.678
C2	C1	H6	115.021	C2	C3	H8	121.569
C2	C3	H9	121.655	C3	C2	H7	119.006
C4	C1	H6	115.984	C4	C5	H12	118.622
C4	C5	H13	118.241	C5	C1	H6	115.984
C5	C4	H10	118.622	C5	C4	H11	118.241
H8	C3	H9	116.776	H10	C4	H11	114.264
H12	C5	H13	114.264

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBE1PBE/6-311G*

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	-0.289
2	C	-0.139
3	C	-0.461
4	C	-0.442
5	C	-0.442
6	H	0.218
7	H	0.190
8	H	0.215
9	H	0.210
10	H	0.237
11	H	0.234
12	H	0.237
13	H	0.234

	x	y	z	Total
	0.028	0.553	0.000	0.553
CHELPG
AIM
ESP

	x	y	z
x	7.297	0.960	0.000
y	0.960	10.952	0.000
z	0.000	0.000	6.074

<r²>	133.859
(<r²>)^1/2	11.570

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)