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	hartrees
Energy at 0K	-195.088691
Energy at 298.15K	-195.096720
HF Energy	-195.088691
Nuclear repulsion energy	162.586149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3118	16.74
2	A'	3152	3116	10.69
3	A'	3077	3043	9.17
4	A'	3066	3031	2.61
5	A'	3064	3030	13.68
6	A'	3040	3006	9.11
7	A'	1646	1628	44.14
8	A'	1448	1432	1.30
9	A'	1416	1400	0.32
10	A'	1313	1298	0.93
11	A'	1274	1259	2.52
12	A'	1200	1187	4.68
13	A'	1187	1174	1.18
14	A'	1005	993	2.28
15	A'	972	961	2.61
16	A'	946	935	44.56
17	A'	806	797	1.17
18	A'	745	737	0.21
19	A'	434	429	1.27
20	A'	259	256	1.17
21	A"	3138	3103	0.12
22	A"	3061	3027	19.92
23	A"	1414	1399	2.42
24	A"	1157	1144	0.91
25	A"	1083	1071	2.79
26	A"	1026	1014	6.20
27	A"	982	971	9.09
28	A"	884	874	10.46
29	A"	874	864	38.58
30	A"	803	794	5.09
31	A"	660	653	7.22
32	A"	302	298	0.96
33	A"	123	122	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.393	0.284	0.000
C2	0.253	-1.038	0.000
C3	-0.386	-2.214	0.000
C4	0.253	1.439	0.750
C5	0.253	1.439	-0.750
H6	-1.485	0.266	0.000
H7	1.350	-1.029	0.000
H8	0.159	-3.158	0.000
H9	-1.477	-2.271	0.000
H10	-0.407	2.130	1.272
H11	1.192	1.234	1.264
H12	-0.407	2.130	-1.272
H13	1.192	1.234	-1.264

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4715	2.4985	1.5211	1.5211	1.0916	2.1822	3.4859	2.7753	2.2419	2.2388	2.2419	2.2388
C2	1.4715		1.3389	2.5878	2.5878	2.1727	1.0966	2.1220	2.1243	3.4771	2.7640	3.4771	2.7640
C3	2.4985	1.3389		3.7838	3.7838	2.7131	2.1018	1.0896	1.0921	4.5270	3.9972	4.5270	3.9972
C4	1.5211	2.5878	3.7838		1.5001	2.2265	2.8027	4.6584	4.1615	1.0892	1.0897	2.2366	2.2317
C5	1.5211	2.5878	3.7838	1.5001		2.2265	2.8027	4.6584	4.1615	2.2366	2.2317	1.0892	1.0897
H6	1.0916	2.1727	2.7131	2.2265	2.2265		3.1163	3.7982	2.5374	2.5006	3.1141	2.5006	3.1141
H7	2.1822	1.0966	2.1018	2.8027	2.8027	3.1163		2.4391	3.0872	3.8321	2.5969	3.8321	2.5969
H8	3.4859	2.1220	1.0896	4.6584	4.6584	3.7982	2.4391		1.8606	5.4682	4.6852	5.4682	4.6852
H9	2.7753	2.1243	1.0921	4.1615	4.1615	2.5374	3.0872	1.8606		4.7045	4.5828	4.7045	4.5828
H10	2.2419	3.4771	4.5270	1.0892	2.2366	2.5006	3.8321	5.4682	4.7045		1.8330	2.5438	3.1292
H11	2.2388	2.7640	3.9972	1.0897	2.2317	3.1141	2.5969	4.6852	4.5828	1.8330		3.1292	2.5286
H12	2.2419	3.4771	4.5270	2.2366	1.0892	2.5006	3.8321	5.4682	4.7045	2.5438	3.1292		1.8330
H13	2.2388	2.7640	3.9972	2.2317	1.0897	3.1141	2.5969	4.6852	4.5828	3.1292	2.5286	1.8330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.437	C1	C2	H7	115.590
C1	C4	C5	60.455	C1	C4	H10	117.423
C1	C4	H11	117.118	C1	C5	C4	60.455
C1	C5	H12	117.423	C1	C5	H13	117.118
C2	C1	C4	119.696	C2	C1	C5	119.696
C2	C1	H6	115.120	C2	C3	H8	121.468
C2	C3	H9	121.483	C3	C2	H7	118.974
C4	C1	H6	115.926	C4	C5	H12	118.629
C4	C5	H13	118.157	C5	C1	H6	115.926
C5	C4	H10	118.629	C5	C4	H11	118.157
H8	C3	H9	117.048	H10	C4	H11	114.552
H12	C5	H13	114.552

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBEPBEultrafine/aug-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	0.424
2	C	-0.170
3	C	-0.964
4	C	-0.523
5	C	-0.523
6	H	0.116
7	H	0.320
8	H	0.295
9	H	0.145
10	H	0.205
11	H	0.235
12	H	0.205
13	H	0.235

	x	y	z	Total
	0.002	0.682	0.000	0.682
CHELPG
AIM
ESP

	x	y	z
x	8.474	1.027	0.000
y	1.027	12.768	0.000
z	0.000	0.000	8.112

<r²>	135.240
(<r²>)^1/2	11.629

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)