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	hartrees
Energy at 0K	-195.333690
Energy at 298.15K	-195.341840
HF Energy	-195.333690
Nuclear repulsion energy	162.777015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3104	53.39
2	A'	3211	3103	2.71
3	A'	3141	3035	15.07
4	A'	3130	3024	5.27
5	A'	3124	3019	21.46
6	A'	3110	3005	10.88
7	A'	1708	1650	32.05
8	A'	1518	1467	1.51
9	A'	1477	1427	0.32
10	A'	1366	1320	0.98
11	A'	1330	1285	2.90
12	A'	1242	1200	3.45
13	A'	1219	1178	1.61
14	A'	1052	1016	2.87
15	A'	1017	983	4.00
16	A'	960	928	43.34
17	A'	830	802	1.35
18	A'	774	748	0.44
19	A'	448	432	1.52
20	A'	272	263	1.23
21	A"	3195	3088	0.12
22	A"	3120	3014	30.27
23	A"	1481	1431	2.52
24	A"	1207	1167	0.87
25	A"	1129	1091	2.60
26	A"	1070	1034	7.20
27	A"	1018	983	9.40
28	A"	915	884	3.91
29	A"	905	875	51.47
30	A"	824	796	9.96
31	A"	677	654	5.74
32	A"	311	301	1.36
33	A"	121	117	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.390	0.285	0.000
C2	0.253	-1.044	0.000
C3	-0.387	-2.212	0.000
C4	0.253	1.439	0.750
C5	0.253	1.439	-0.750
H6	-1.476	0.268	0.000
H7	1.344	-1.040	0.000
H8	0.150	-3.154	0.000
H9	-1.472	-2.270	0.000
H10	-0.403	2.128	1.270
H11	1.188	1.244	1.264
H12	-0.403	2.128	-1.270
H13	1.188	1.244	-1.264

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4759	2.4967	1.5195	1.5195	1.0863	2.1820	3.4812	2.7748	2.2387	2.2377	2.2387	2.2377
C2	1.4759		1.3320	2.5938	2.5938	2.1701	1.0908	2.1131	2.1167	3.4791	2.7757	3.4791	2.7757
C3	2.4967	1.3320		3.7820	3.7820	2.7081	2.0901	1.0845	1.0866	4.5221	4.0025	4.5221	4.0025
C4	1.5195	2.5938	3.7820		1.5001	2.2193	2.8107	4.6556	4.1593	1.0842	1.0847	2.2330	2.2291
C5	1.5195	2.5938	3.7820	1.5001		2.2193	2.8107	4.6556	4.1593	2.2330	2.2291	1.0842	1.0847
H6	1.0863	2.1701	2.7081	2.2193	2.2193		3.1084	3.7885	2.5379	2.4954	3.1061	2.4954	3.1061
H7	2.1820	1.0908	2.0901	2.8107	2.8107	3.1084		2.4280	3.0727	3.8345	2.6151	3.8345	2.6151
H8	3.4812	2.1131	1.0845	4.6556	4.6556	3.7885	2.4280		1.8470	5.4610	4.6924	5.4610	4.6924
H9	2.7748	2.1167	1.0866	4.1593	4.1593	2.5379	3.0727	1.8470		4.7013	4.5850	4.7013	4.5850
H10	2.2387	3.4791	4.5221	1.0842	2.2330	2.4954	3.8345	5.4610	4.7013		1.8202	2.5405	3.1202
H11	2.2377	2.7757	4.0025	1.0847	2.2291	3.1061	2.6151	4.6924	4.5850	1.8202		3.1202	2.5281
H12	2.2387	3.4791	4.5221	2.2330	1.0842	2.4954	3.8345	5.4610	4.7013	2.5405	3.1202		1.8202
H13	2.2377	2.7757	4.0025	2.2291	1.0847	3.1061	2.6151	4.6924	4.5850	3.1202	2.5281	1.8202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.458	C1	C2	H7	115.642
C1	C4	C5	60.422	C1	C4	H10	117.616
C1	C4	H11	117.496	C1	C5	C4	60.422
C1	C5	H12	117.616	C1	C5	H13	117.496
C2	C1	C4	119.973	C2	C1	C5	119.973
C2	C1	H6	114.918	C2	C3	H8	121.620
C2	C3	H9	121.799	C3	C2	H7	118.900
C4	C1	H6	115.792	C4	C5	H12	118.674
C4	C5	H13	118.286	C5	C1	H6	115.792
C5	C4	H10	118.674	C5	C4	H11	118.286
H8	C3	H9	116.581	H10	C4	H11	114.122
H12	C5	H13	114.122

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B3LYPultrafine/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	-0.235
2	C	-0.129
3	C	-0.439
4	C	-0.417
5	C	-0.417
6	H	0.203
7	H	0.175
8	H	0.199
9	H	0.194
10	H	0.218
11	H	0.215
12	H	0.218
13	H	0.215

	x	y	z	Total
	0.030	0.545	0.000	0.546
CHELPG
AIM
ESP

	x	y	z
x	7.369	0.965	0.000
y	0.965	11.083	0.000
z	0.000	0.000	6.110

<r²>	135.007
(<r²>)^1/2	11.619

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)