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	hartrees
Energy at 0K	-195.179098
Energy at 298.15K	-195.187100
HF Energy	-195.179098
Nuclear repulsion energy	161.044921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3151	20.54
2	A'	3138	3143	20.54
3	A'	3061	3066	15.58
4	A'	3055	3060	3.78
5	A'	3044	3049	15.16
6	A'	3032	3037	10.02
7	A'	1646	1649	29.95
8	A'	1434	1437	0.73
9	A'	1407	1410	0.10
10	A'	1306	1308	1.41
11	A'	1274	1276	3.40
12	A'	1195	1197	4.19
13	A'	1173	1174	0.78
14	A'	1004	1006	1.51
15	A'	975	976	2.86
16	A'	927	928	36.51
17	A'	800	801	1.03
18	A'	741	742	0.25
19	A'	434	435	1.31
20	A'	266	267	1.25
21	A"	3122	3127	0.11
22	A"	3040	3045	23.05
23	A"	1397	1400	0.65
24	A"	1150	1152	0.55
25	A"	1081	1083	1.82
26	A"	1020	1022	4.63
27	A"	985	987	5.46
28	A"	874	876	22.31
29	A"	863	864	10.00
30	A"	785	786	7.99
31	A"	655	656	3.00
32	A"	303	303	0.66
33	A"	124	124	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.393	0.285	0.000
C2	0.255	-1.051	0.000
C3	-0.391	-2.235	0.000
C4	0.255	1.455	0.757
C5	0.255	1.455	-0.757
H6	-1.494	0.264	0.000
H7	1.361	-1.044	0.000
H8	0.159	-3.187	0.000
H9	-1.491	-2.291	0.000
H10	-0.415	2.150	1.283
H11	1.204	1.255	1.276
H12	-0.415	2.150	-1.283
H13	1.204	1.255	-1.276

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4850	2.5200	1.5370	1.5370	1.1011	2.2005	3.5155	2.8002	2.2640	2.2633	2.2640	2.2633
C2	1.4850		1.3488	2.6176	2.6176	2.1885	1.1054	2.1381	2.1416	3.5130	2.8015	3.5130	2.8015
C3	2.5200	1.3488		3.8217	3.8217	2.7319	2.1180	1.0991	1.1014	4.5690	4.0442	4.5690	4.0442
C4	1.5370	2.6176	3.8217		1.5143	2.2476	2.8353	4.7040	4.2016	1.0994	1.1000	2.2574	2.2527
C5	1.5370	2.6176	3.8217	1.5143		2.2476	2.8353	4.7040	4.2016	2.2574	2.2527	1.0994	1.1000
H6	1.1011	2.1885	2.7319	2.2476	2.2476		3.1402	3.8264	2.5553	2.5238	3.1454	2.5238	3.1454
H7	2.2005	1.1054	2.1180	2.8353	2.8353	3.1402		2.4569	3.1122	3.8729	2.6343	3.8729	2.6343
H8	3.5155	2.1381	1.0991	4.7040	4.7040	3.8264	2.4569		1.8770	5.5188	4.7386	5.5188	4.7386
H9	2.8002	2.1416	1.1014	4.2016	4.2016	2.5553	3.1122	1.8770		4.7465	4.6335	4.7465	4.6335
H10	2.2640	3.5130	4.5690	1.0994	2.2574	2.5238	3.8729	5.5188	4.7465		1.8496	2.5669	3.1579
H11	2.2633	2.8015	4.0442	1.1000	2.2527	3.1454	2.6343	4.7386	4.6335	1.8496		3.1579	2.5522
H12	2.2640	3.5130	4.5690	2.2574	1.0994	2.5238	3.8729	5.5188	4.7465	2.5669	3.1579		1.8496
H13	2.2633	2.8015	4.0442	2.2527	1.1000	3.1454	2.6343	4.7386	4.6335	3.1579	2.5522	1.8496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.493	C1	C2	H7	115.533
C1	C4	C5	60.486	C1	C4	H10	117.389
C1	C4	H11	117.290	C1	C5	C4	60.486
C1	C5	H12	117.389	C1	C5	H13	117.290
C2	C1	C4	120.028	C2	C1	C5	120.028
C2	C1	H6	114.806	C2	C3	H8	121.387
C2	C3	H9	121.536	C3	C2	H7	118.975
C4	C1	H6	115.869	C4	C5	H12	118.601
C4	C5	H13	118.149	C5	C1	H6	115.869
C5	C4	H10	118.601	C5	C4	H11	118.149
H8	C3	H9	117.077	H10	C4	H11	114.483
H12	C5	H13	114.483

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: BLYP/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	-0.023
2	C	0.022
3	C	0.040
4	C	0.026
5	C	0.026
6	H	-0.046
7	H	-0.052
8	H	-0.007
9	H	-0.014
10	H	0.008
11	H	0.006
12	H	0.008
13	H	0.006

	x	y	z	Total
	0.028	0.597	0.000	0.598
CHELPG
AIM
ESP

	x	y	z
x	7.659	0.875	0.000
y	0.875	11.537	0.000
z	0.000	0.000	5.987

<r²>	137.414
(<r²>)^1/2	11.722

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)