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	hartrees
Energy at 0K	-195.230124
Energy at 298.15K	-195.238210
HF Energy	-195.230124
Nuclear repulsion energy	162.777241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3126	28.71
2	A'	3169	3123	14.74
3	A'	3097	3053	13.97
4	A'	3084	3039	4.77
5	A'	3081	3036	18.04
6	A'	3061	3017	11.39
7	A'	1658	1634	39.86
8	A'	1474	1453	1.09
9	A'	1441	1420	0.38
10	A'	1333	1314	1.67
11	A'	1299	1281	2.66
12	A'	1216	1198	4.51
13	A'	1192	1175	1.21
14	A'	1024	1009	3.26
15	A'	993	979	3.24
16	A'	948	934	44.96
17	A'	817	805	1.05
18	A'	759	748	0.23
19	A'	443	437	1.41
20	A'	271	267	1.23
21	A"	3156	3110	0.09
22	A"	3078	3034	28.78
23	A"	1445	1424	1.64
24	A"	1177	1160	0.96
25	A"	1102	1087	2.70
26	A"	1042	1027	6.92
27	A"	992	978	8.96
28	A"	892	879	0.31
29	A"	880	868	48.97
30	A"	813	801	7.62
31	A"	664	654	6.50
32	A"	309	305	1.21
33	A"	118	116	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.393	0.285	0.000
C2	0.254	-1.038	0.000
C3	-0.388	-2.212	0.000
C4	0.254	1.438	0.749
C5	0.254	1.438	-0.749
H6	-1.481	0.266	0.000
H7	1.347	-1.029	0.000
H8	0.152	-3.155	0.000
H9	-1.475	-2.265	0.000
H10	-0.404	2.128	1.270
H11	1.190	1.233	1.262
H12	-0.404	2.128	-1.270
H13	1.190	1.233	-1.262

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4729	2.4970	1.5190	1.5190	1.0883	2.1803	3.4833	2.7710	2.2380	2.2349	2.2380	2.2349
C2	1.4729		1.3375	2.5867	2.5867	2.1705	1.0932	2.1195	2.1205	3.4743	2.7615	3.4743	2.7615
C3	2.4970	1.3375		3.7803	3.7803	2.7085	2.0996	1.0869	1.0890	4.5220	3.9932	4.5220	3.9932
C4	1.5190	2.5867	3.7803		1.4988	2.2232	2.8000	4.6546	4.1550	1.0863	1.0867	2.2329	2.2282
C5	1.5190	2.5867	3.7803	1.4988		2.2232	2.8000	4.6546	4.1550	2.2329	2.2282	1.0863	1.0867
H6	1.0883	2.1705	2.7085	2.2232	2.2232		3.1104	3.7912	2.5318	2.4978	3.1079	2.4978	3.1079
H7	2.1803	1.0932	2.0996	2.8000	2.8000	3.1104		2.4391	3.0814	3.8269	2.5948	3.8269	2.5948
H8	3.4833	2.1195	1.0869	4.6546	4.6546	3.7912	2.4391		1.8547	5.4623	4.6823	5.4623	4.6823
H9	2.7710	2.1205	1.0890	4.1550	4.1550	2.5318	3.0814	1.8547		4.6974	4.5753	4.6974	4.5753
H10	2.2380	3.4743	4.5220	1.0863	2.2329	2.4978	3.8269	5.4623	4.6974		1.8279	2.5392	3.1228
H11	2.2349	2.7615	3.9932	1.0867	2.2282	3.1079	2.5948	4.6823	4.5753	1.8279		3.1228	2.5247
H12	2.2380	3.4743	4.5220	2.2329	1.0863	2.4978	3.8269	5.4623	4.6974	2.5392	3.1228		1.8279
H13	2.2349	2.7615	3.9932	2.2282	1.0867	3.1079	2.5948	4.6823	4.5753	3.1228	2.5247	1.8279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.298	C1	C2	H7	115.552
C1	C4	C5	60.439	C1	C4	H10	117.452
C1	C4	H11	117.155	C1	C5	C4	60.439
C1	C5	H12	117.452	C1	C5	H13	117.155
C2	C1	C4	119.654	C2	C1	C5	119.654
C2	C1	H6	115.041	C2	C3	H8	121.565
C2	C3	H9	121.493	C3	C2	H7	119.150
C4	C1	H6	116.024	C4	C5	H12	118.611
C4	C5	H13	118.168	C5	C1	H6	116.024
C5	C4	H10	118.611	C5	C4	H11	118.168
H8	C3	H9	116.942	H10	C4	H11	114.524
H12	C5	H13	114.524

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B97D3/TZVP

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	0.017
2	C	-0.089
3	C	-0.257
4	C	-0.320
5	C	-0.320
6	H	0.140
7	H	0.085
8	H	0.096
9	H	0.100
10	H	0.138
11	H	0.136
12	H	0.138
13	H	0.136

	x	y	z	Total
	0.026	0.644	0.000	0.645
CHELPG
AIM
ESP

	x	y	z
x	7.912	1.045	0.000
y	1.045	12.027	0.000
z	0.000	0.000	7.121

<r²>	134.840
(<r²>)^1/2	11.612

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)