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	hartrees
Energy at 0K	-195.230055
Energy at 298.15K	-195.238137
HF Energy	-195.230055
Nuclear repulsion energy	162.875554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3122	29.47
2	A'	3161	3120	13.59
3	A'	3089	3049	12.90
4	A'	3077	3037	4.71
5	A'	3074	3034	18.27
6	A'	3055	3015	10.67
7	A'	1652	1630	43.07
8	A'	1470	1451	1.05
9	A'	1438	1419	0.50
10	A'	1329	1311	1.82
11	A'	1295	1278	2.47
12	A'	1214	1198	4.61
13	A'	1194	1178	1.10
14	A'	1023	1010	2.26
15	A'	989	977	2.63
16	A'	950	937	44.33
17	A'	815	805	1.04
18	A'	756	746	0.15
19	A'	441	436	1.32
20	A'	269	266	1.22
21	A"	3147	3106	0.12
22	A"	3070	3030	27.69
23	A"	1441	1423	1.45
24	A"	1174	1159	0.82
25	A"	1103	1088	2.41
26	A"	1045	1032	5.47
27	A"	995	982	10.32
28	A"	894	882	3.56
29	A"	884	872	44.91
30	A"	813	803	6.03
31	A"	665	657	7.26
32	A"	308	304	0.98
33	A"	118	117	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.392	0.285	0.000
C2	0.254	-1.037	0.000
C3	-0.388	-2.210	0.000
C4	0.254	1.437	0.749
C5	0.254	1.437	-0.749
H6	-1.480	0.265	0.000
H7	1.346	-1.028	0.000
H8	0.150	-3.153	0.000
H9	-1.475	-2.263	0.000
H10	-0.402	2.127	1.270
H11	1.188	1.232	1.262
H12	-0.402	2.127	-1.270
H13	1.188	1.232	-1.262

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4720	2.4951	1.5183	1.5183	1.0874	2.1789	3.4808	2.7684	2.2372	2.2337	2.2372	2.2337
C2	1.4720		1.3370	2.5849	2.5849	2.1686	1.0922	2.1184	2.1192	3.4721	2.7598	3.4721	2.7598
C3	2.4951	1.3370		3.7778	3.7778	2.7055	2.0987	1.0858	1.0880	4.5191	3.9909	4.5191	3.9909
C4	1.5183	2.5849	3.7778		1.4982	2.2222	2.7982	4.6518	4.1517	1.0852	1.0856	2.2322	2.2274
C5	1.5183	2.5849	3.7778	1.4982		2.2222	2.7982	4.6518	4.1517	2.2322	2.2274	1.0852	1.0856
H6	1.0874	2.1686	2.7055	2.2222	2.2222		3.1079	3.7872	2.5284	2.4978	3.1059	2.4978	3.1059
H7	2.1789	1.0922	2.0987	2.7982	2.7982	3.1079		2.4386	3.0794	3.8241	2.5937	3.8241	2.5937
H8	3.4808	2.1184	1.0858	4.6518	4.6518	3.7872	2.4386		1.8526	5.4587	4.6800	5.4587	4.6800
H9	2.7684	2.1192	1.0880	4.1517	4.1517	2.5284	3.0794	1.8526		4.6941	4.5718	4.6941	4.5718
H10	2.2372	3.4721	4.5191	1.0852	2.2322	2.4978	3.8241	5.4587	4.6941		1.8249	2.5395	3.1212
H11	2.2337	2.7598	3.9909	1.0856	2.2274	3.1059	2.5937	4.6800	4.5718	1.8249		3.1212	2.5248
H12	2.2372	3.4721	4.5191	2.2322	1.0852	2.4978	3.8241	5.4587	4.6941	2.5395	3.1212		1.8249
H13	2.2337	2.7598	3.9909	2.2274	1.0856	3.1059	2.5937	4.6800	4.5718	3.1212	2.5248	1.8249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.152	C1	C2	H7	115.354
C1	C4	C5	60.328	C1	C4	H10	117.630
C1	C4	H11	117.434	C1	C5	C4	60.328
C1	C5	H12	117.630	C1	C5	H13	117.434
C2	C1	C4	119.743	C2	C1	C5	119.743
C2	C1	H6	114.633	C2	C3	H8	121.623
C2	C3	H9	121.753	C3	C2	H7	119.494
C4	C1	H6	116.207	C4	C5	H12	118.655
C4	C5	H13	118.246	C5	C1	H6	116.207
C5	C4	H10	118.655	C5	C4	H11	118.246
H8	C3	H9	116.624	H10	C4	H11	114.223
H12	C5	H13	114.223

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.314
2	C	-0.025
3	C	-0.512
4	C	-0.342
5	C	-0.342
6	H	0.086
7	H	0.101
8	H	0.123
9	H	0.110
10	H	0.118
11	H	0.125
12	H	0.118
13	H	0.125

	x	y	z	Total
	0.006	0.678	0.000	0.678
CHELPG
AIM
ESP

	x	y	z
x	8.259	1.081	0.000
y	1.081	12.606	0.000
z	0.000	0.000	7.991

<r²>	134.789
(<r²>)^1/2	11.610

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)