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	hartrees
Energy at 0K	-195.026313
Energy at 298.15K	-195.034319
HF Energy	-195.026313
Nuclear repulsion energy	162.003239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3136	16.95
2	A'	3175	3131	14.98
3	A'	3095	3052	11.57
4	A'	3090	3048	4.02
5	A'	3082	3040	12.09
6	A'	3060	3019	11.53
7	A'	1673	1650	29.73
8	A'	1467	1447	0.92
9	A'	1428	1409	0.19
10	A'	1325	1307	1.07
11	A'	1278	1261	3.07
12	A'	1208	1191	4.00
13	A'	1198	1181	0.96
14	A'	1020	1006	1.77
15	A'	977	964	5.25
16	A'	956	943	36.72
17	A'	812	800	0.80
18	A'	750	739	0.14
19	A'	435	429	1.14
20	A'	260	256	1.16
21	A"	3160	3117	0.09
22	A"	3079	3037	20.13
23	A"	1430	1410	1.45
24	A"	1164	1148	0.65
25	A"	1090	1075	3.08
26	A"	1026	1012	6.50
27	A"	987	973	5.81
28	A"	885	873	2.13
29	A"	867	855	41.92
30	A"	808	797	5.56
31	A"	659	650	4.48
32	A"	301	297	0.94
33	A"	123	122	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.392	0.285	0.000
C2	0.255	-1.043	0.000
C3	-0.390	-2.222	0.000
C4	0.255	1.445	0.752
C5	0.255	1.445	-0.752
H6	-1.488	0.265	0.000
H7	1.354	-1.034	0.000
H8	0.151	-3.172	0.000
H9	-1.484	-2.276	0.000
H10	-0.407	2.138	1.278
H11	1.197	1.243	1.269
H12	-0.407	2.138	-1.278
H13	1.197	1.243	-1.269

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4774	2.5076	1.5258	1.5258	1.0957	2.1888	3.4996	2.7846	2.2506	2.2483	2.2506	2.2483
C2	1.4774		1.3442	2.5989	2.5989	2.1788	1.0999	2.1315	2.1317	3.4913	2.7797	3.4913	2.7797
C3	2.5076	1.3442		3.7985	3.7985	2.7189	2.1111	1.0929	1.0951	4.5436	4.0177	4.5436	4.0177
C4	1.5258	2.5989	3.7985		1.5036	2.2343	2.8140	4.6787	4.1755	1.0932	1.0939	2.2444	2.2391
C5	1.5258	2.5989	3.7985	1.5036		2.2343	2.8140	4.6787	4.1755	2.2444	2.2391	1.0932	1.0939
H6	1.0957	2.1788	2.7189	2.2343	2.2343		3.1250	3.8077	2.5416	2.5113	3.1266	2.5113	3.1266
H7	2.1888	1.0999	2.1111	2.8140	2.8140	3.1250		2.4536	3.0985	3.8466	2.6119	3.8466	2.6119
H8	3.4996	2.1315	1.0929	4.6787	4.6787	3.8077	2.4536		1.8639	5.4899	4.7118	5.4899	4.7118
H9	2.7846	2.1317	1.0951	4.1755	4.1755	2.5416	3.0985	1.8639		4.7200	4.6030	4.7200	4.6030
H10	2.2506	3.4913	4.5436	1.0932	2.2444	2.5113	3.8466	5.4899	4.7200		1.8369	2.5553	3.1403
H11	2.2483	2.7797	4.0177	1.0939	2.2391	3.1266	2.6119	4.7118	4.6030	1.8369		3.1403	2.5387
H12	2.2506	3.4913	4.5436	2.2444	1.0932	2.5113	3.8466	5.4899	4.7200	2.5553	3.1403		1.8369
H13	2.2483	2.7797	4.0177	2.2391	1.0939	3.1266	2.6119	4.7118	4.6030	3.1403	2.5387	1.8369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.365	C1	C2	H7	115.490
C1	C4	C5	60.481	C1	C4	H10	117.529
C1	C4	H11	117.286	C1	C5	C4	60.481
C1	C5	H12	117.529	C1	C5	H13	117.286
C2	C1	C4	119.844	C2	C1	C5	119.844
C2	C1	H6	114.916	C2	C3	H8	121.661
C2	C3	H9	121.500	C3	C2	H7	119.145
C4	C1	H6	115.961	C4	C5	H12	118.752
C4	C5	H13	118.240	C5	C1	H6	115.961
C5	C4	H10	118.752	C5	C4	H11	118.240
H8	C3	H9	116.839	H10	C4	H11	114.252
H12	C5	H13	114.252

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBEPBEultrafine/6-31G**

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	-0.130
2	C	0.002
3	C	-0.289
4	C	-0.251
5	C	-0.251
6	H	0.110
7	H	0.084
8	H	0.105
9	H	0.101
10	H	0.130
11	H	0.129
12	H	0.130
13	H	0.129

	x	y	z	Total
	0.043	0.607	0.000	0.609
CHELPG
AIM
ESP

	x	y	z
x	7.195	0.809	0.000
y	0.809	10.917	0.000
z	0.000	0.000	5.542

<r²>	135.478
(<r²>)^1/2	11.639

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)