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	hartrees
Energy at 0K	-195.025709
Energy at 298.15K	-195.033709
HF Energy	-195.025709
Nuclear repulsion energy	161.685260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3154	13.69
2	A'	3164	3146	12.61
3	A'	3084	3066	10.94
4	A'	3075	3057	3.01
5	A'	3066	3048	10.83
6	A'	3052	3034	10.25
7	A'	1664	1654	33.29
8	A'	1434	1426	0.96
9	A'	1396	1388	0.06
10	A'	1305	1298	1.13
11	A'	1260	1253	2.89
12	A'	1196	1189	4.71
13	A'	1189	1182	0.81
14	A'	1001	996	1.78
15	A'	964	959	3.24
16	A'	951	945	38.79
17	A'	806	801	0.91
18	A'	741	737	0.17
19	A'	434	432	1.12
20	A'	261	260	1.20
21	A"	3150	3131	0.10
22	A"	3062	3044	17.36
23	A"	1383	1375	1.77
24	A"	1143	1137	0.68
25	A"	1074	1068	2.63
26	A"	1009	1004	5.64
27	A"	979	973	5.53
28	A"	880	875	1.84
29	A"	866	861	37.24
30	A"	801	797	4.35
31	A"	656	652	4.72
32	A"	301	299	0.81
33	A"	123	122	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.393	0.286	0.000
C2	0.254	-1.042	0.000
C3	-0.389	-2.225	0.000
C4	0.254	1.446	0.753
C5	0.254	1.446	-0.753
H6	-1.495	0.264	0.000
H7	1.360	-1.034	0.000
H8	0.162	-3.177	0.000
H9	-1.490	-2.280	0.000
H10	-0.413	2.143	1.280
H11	1.202	1.241	1.272
H12	-0.413	2.143	-1.280
H13	1.202	1.241	-1.272

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4777	2.5111	1.5271	1.5271	1.1016	2.1944	3.5067	2.7904	2.2553	2.2536	2.2553	2.2536
C2	1.4777		1.3466	2.5998	2.5998	2.1832	1.1061	2.1363	2.1386	3.4969	2.7811	3.4969	2.7811
C3	2.5111	1.3466		3.8025	3.8025	2.7239	2.1170	1.0994	1.1019	4.5516	4.0213	4.5516	4.0213
C4	1.5271	2.5998	3.8025		1.5056	2.2409	2.8174	4.6845	4.1823	1.0996	1.1003	2.2501	2.2455
C5	1.5271	2.5998	3.8025	1.5056		2.2409	2.8174	4.6845	4.1823	2.2501	2.2455	1.0996	1.1003
H6	1.1016	2.1832	2.7239	2.2409	2.2409		3.1361	3.8188	2.5444	2.5170	3.1381	2.5170	3.1381
H7	2.1944	1.1061	2.1170	2.8174	2.8174	3.1361		2.4558	3.1109	3.8564	2.6114	3.8564	2.6114
H8	3.5067	2.1363	1.0994	4.6845	4.6845	3.8188	2.4558		1.8790	5.5013	4.7142	5.5013	4.7142
H9	2.7904	2.1386	1.1019	4.1823	4.1823	2.5444	3.1109	1.8790		4.7283	4.6118	4.7283	4.6118
H10	2.2553	3.4969	4.5516	1.0996	2.2501	2.5170	3.8564	5.5013	4.7283		1.8501	2.5599	3.1523
H11	2.2536	2.7811	4.0213	1.1003	2.2455	3.1381	2.6114	4.7142	4.6118	1.8501		3.1523	2.5448
H12	2.2553	3.4969	4.5516	2.2501	1.0996	2.5170	3.8564	5.5013	4.7283	2.5599	3.1523		1.8501
H13	2.2536	2.7811	4.0213	2.2455	1.1003	3.1381	2.6114	4.7142	4.6118	3.1523	2.5448	1.8501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.460	C1	C2	H7	115.525
C1	C4	C5	60.465	C1	C4	H10	117.396
C1	C4	H11	117.195	C1	C5	C4	60.465
C1	C5	H12	117.396	C1	C5	H13	117.195
C2	C1	C4	119.807	C2	C1	C5	119.807
C2	C1	H6	114.873	C2	C3	H8	121.386
C2	C3	H9	121.400	C3	C2	H7	119.015
C4	C1	H6	116.025	C4	C5	H12	118.648
C4	C5	H13	118.181	C5	C1	H6	116.025
C5	C4	H10	118.648	C5	C4	H11	118.181
H8	C3	H9	117.213	H10	C4	H11	114.492
H12	C5	H13	114.492

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.082
2	C	-0.006
3	C	-0.013
4	C	-0.021
5	C	-0.021
6	H	-0.014
7	H	-0.021
8	H	0.022
9	H	0.014
10	H	0.037
11	H	0.034
12	H	0.037
13	H	0.034

	x	y	z	Total
	0.023	0.613	0.000	0.613
CHELPG
AIM
ESP

	x	y	z
x	7.603	0.865	0.000
y	0.865	11.450	0.000
z	0.000	0.000	5.976

<r²>	136.144
(<r²>)^1/2	11.668

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)