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	hartrees
Energy at 0K	-193.877578
Energy at 298.15K	-193.886079
HF Energy	-193.877578
Nuclear repulsion energy	162.618356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3432	3089	86.47
2	A'	3430	3087	3.33
3	A'	3364	3027	13.69
4	A'	3342	3008	6.92
5	A'	3331	2997	26.74
6	A'	3324	2992	12.55
7	A'	1840	1656	41.21
8	A'	1650	1485	4.24
9	A'	1611	1450	1.19
10	A'	1483	1335	1.73
11	A'	1447	1302	1.75
12	A'	1349	1214	3.84
13	A'	1308	1178	1.16
14	A'	1203	1082	2.22
15	A'	1112	1001	7.62
16	A'	1023	920	54.09
17	A'	891	802	3.97
18	A'	839	755	2.70
19	A'	479	431	2.09
20	A'	294	264	1.09
21	A"	3416	3074	0.02
22	A"	3319	2987	36.88
23	A"	1617	1455	4.79
24	A"	1318	1186	0.73
25	A"	1268	1141	0.17
26	A"	1234	1111	9.59
27	A"	1151	1036	1.34
28	A"	1091	982	91.73
29	A"	1025	922	15.47
30	A"	895	805	24.79
31	A"	744	670	5.29
32	A"	344	309	1.68
33	A"	118	106	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.391	0.288	0.000
C2	0.255	-1.049	0.000
C3	-0.395	-2.216	0.000
C4	0.255	1.442	0.757
C5	0.255	1.442	-0.757
H6	-1.464	0.261	0.000
H7	1.333	-1.052	0.000
H8	0.133	-3.151	0.000
H9	-1.469	-2.269	0.000
H10	-0.387	2.132	1.270
H11	1.180	1.252	1.267
H12	-0.387	2.132	-1.270
H13	1.180	1.252	-1.267

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4857	2.5041	1.5238	1.5238	1.0734	2.1839	3.4790	2.7750	2.2386	2.2366	2.2386	2.2366
C2	1.4857		1.3351	2.6041	2.6041	2.1618	1.0783	2.1050	2.1116	3.4851	2.7851	3.4851	2.7851
C3	2.5041	1.3351		3.7915	3.7915	2.6979	2.0836	1.0737	1.0754	4.5293	4.0136	4.5293	4.0136
C4	1.5238	2.6041	3.7915		1.5143	2.2189	2.8205	4.6567	4.1613	1.0728	1.0733	2.2352	2.2336
C5	1.5238	2.6041	3.7915	1.5143		2.2189	2.8205	4.6567	4.1613	2.2352	2.2336	1.0728	1.0733
H6	1.0734	2.1618	2.6979	2.2189	2.2189		3.0903	3.7673	2.5301	2.5045	3.0950	2.5045	3.0950
H7	2.1839	1.0783	2.0836	2.8205	2.8205	3.0903		2.4183	3.0551	3.8350	2.6333	3.8350	2.6333
H8	3.4790	2.1050	1.0737	4.6567	4.6567	3.7673	2.4183		1.8284	5.4582	4.6996	5.4582	4.6996
H9	2.7750	2.1116	1.0754	4.1613	4.1613	2.5301	3.0551	1.8284		4.7064	4.5845	4.7064	4.5845
H10	2.2386	3.4851	4.5293	1.0728	2.2352	2.5045	3.8350	5.4582	4.7064		1.7975	2.5393	3.1089
H11	2.2366	2.7851	4.0136	1.0733	2.2336	3.0950	2.6333	4.6996	4.5845	1.7975		3.1089	2.5338
H12	2.2386	3.4851	4.5293	2.2352	1.0728	2.5045	3.8350	5.4582	4.7064	2.5393	3.1089		1.7975
H13	2.2366	2.7851	4.0136	2.2336	1.0733	3.0950	2.6333	4.6996	4.5845	3.1089	2.5338	1.7975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.091	C1	C2	H7	115.902
C1	C4	C5	60.207	C1	C4	H10	118.066
C1	C4	H11	117.856	C1	C5	C4	60.207
C1	C5	H12	118.066	C1	C5	H13	117.856
C2	C1	C4	119.823	C2	C1	C5	119.823
C2	C1	H6	114.333	C2	C3	H8	121.448
C2	C3	H9	121.959	C3	C2	H7	119.007
C4	C1	H6	116.302	C4	C5	H12	118.540
C4	C5	H13	118.356	C5	C1	H6	116.302
C5	C4	H10	118.540	C5	C4	H11	118.356
H8	C3	H9	116.593	H10	C4	H11	113.766
H12	C5	H13	113.766

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: HF/LANL2DZ

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	-0.188
2	C	-0.011
3	C	-0.515
4	C	-0.404
5	C	-0.404
6	H	0.196
7	H	0.170
8	H	0.185
9	H	0.180
10	H	0.205
11	H	0.191
12	H	0.205
13	H	0.191

	x	y	z	Total
	0.041	0.543	0.000	0.545
CHELPG
AIM
ESP

	x	y	z
x	6.633	1.398	0.000
y	1.398	10.287	0.000
z	0.000	0.000	5.568

<r²>	135.641
(<r²>)^1/2	11.646

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)