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	hartrees
Energy at 0K	-195.286731
Energy at 298.15K	-195.294918
HF Energy	-195.286731
Nuclear repulsion energy	163.381851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3117	23.39
2	A'	3232	3117	5.34
3	A'	3160	3047	9.66
4	A'	3145	3033	3.03
5	A'	3141	3029	12.50
6	A'	3125	3014	8.71
7	A'	1709	1648	39.74
8	A'	1505	1451	1.66
9	A'	1465	1413	0.37
10	A'	1360	1312	0.83
11	A'	1318	1271	2.49
12	A'	1239	1195	4.35
13	A'	1224	1180	1.65
14	A'	1052	1014	2.50
15	A'	1009	973	4.00
16	A'	971	937	47.18
17	A'	831	801	1.22
18	A'	774	747	0.29
19	A'	447	431	1.31
20	A'	270	260	1.21
21	A"	3218	3103	0.09
22	A"	3137	3025	20.41
23	A"	1465	1413	2.98
24	A"	1197	1155	0.99
25	A"	1128	1087	2.48
26	A"	1072	1034	7.71
27	A"	1022	986	8.37
28	A"	929	896	19.49
29	A"	917	884	38.20
30	A"	834	804	6.99
31	A"	682	657	6.93
32	A"	314	303	1.27
33	A"	124	120	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.390	0.286	0.000
C2	0.252	-1.036	0.000
C3	-0.387	-2.203	0.000
C4	0.252	1.432	0.747
C5	0.252	1.432	-0.747
H6	-1.476	0.267	0.000
H7	1.342	-1.031	0.000
H8	0.152	-3.143	0.000
H9	-1.471	-2.258	0.000
H10	-0.402	2.122	1.265
H11	1.187	1.231	1.258
H12	-0.402	2.122	-1.265
H13	1.187	1.231	-1.258

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4702	2.4883	1.5113	1.5113	1.0852	2.1760	3.4712	2.7634	2.2296	2.2279	2.2296	2.2279
C2	1.4702		1.3297	2.5785	2.5785	2.1646	1.0898	2.1088	2.1122	3.4645	2.7562	3.4645	2.7562
C3	2.4883	1.3297		3.7647	3.7647	2.6992	2.0885	1.0836	1.0856	4.5056	3.9809	4.5056	3.9809
C4	1.5113	2.5785	3.7647		1.4935	2.2135	2.7943	4.6361	4.1399	1.0832	1.0836	2.2251	2.2207
C5	1.5113	2.5785	3.7647	1.4935		2.2135	2.7943	4.6361	4.1399	2.2251	2.2207	1.0832	1.0836
H6	1.0852	2.1646	2.6992	2.2135	2.2135		3.1023	3.7785	2.5250	2.4882	3.0982	2.4882	3.0982
H7	2.1760	1.0898	2.0885	2.7943	2.7943	3.1023		2.4245	3.0690	3.8185	2.5927	3.8185	2.5927
H8	3.4712	2.1088	1.0836	4.6361	4.6361	3.7785	2.4245		1.8484	5.4428	4.6674	5.4428	4.6674
H9	2.7634	2.1122	1.0856	4.1399	4.1399	2.5250	3.0690	1.8484		4.6822	4.5625	4.6822	4.5625
H10	2.2296	3.4645	4.5056	1.0832	2.2251	2.4882	3.8185	5.4428	4.6822		1.8216	2.5294	3.1115
H11	2.2279	2.7562	3.9809	1.0836	2.2207	3.0982	2.5927	4.6674	4.5625	1.8216		3.1115	2.5158
H12	2.2296	3.4645	4.5056	2.2251	1.0832	2.4882	3.8185	5.4428	4.6822	2.5294	3.1115		1.8216
H13	2.2279	2.7562	3.9809	2.2207	1.0836	3.0982	2.5927	4.6674	4.5625	3.1115	2.5158	1.8216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.347	C1	C2	H7	115.630
C1	C4	C5	60.388	C1	C4	H10	117.538
C1	C4	H11	117.357	C1	C5	C4	60.388
C1	C5	H12	117.538	C1	C5	H13	117.357
C2	C1	C4	119.725	C2	C1	C5	119.725
C2	C1	H6	114.953	C2	C3	H8	121.481
C2	C3	H9	121.636	C3	C2	H7	119.023
C4	C1	H6	115.995	C4	C5	H12	118.564
C4	C5	H13	118.144	C5	C1	H6	115.995
C5	C4	H10	118.564	C5	C4	H11	118.144
H8	C3	H9	116.883	H10	C4	H11	114.420
H12	C5	H13	114.420

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B3PW91/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	-0.048
2	C	-0.086
3	C	-0.292
4	C	-0.337
5	C	-0.337
6	H	0.161
7	H	0.111
8	H	0.111
9	H	0.116
10	H	0.152
11	H	0.149
12	H	0.152
13	H	0.149

	x	y	z	Total
	0.028	0.607	0.000	0.607
CHELPG
AIM
ESP

	x	y	z
x	7.698	1.048	0.000
y	1.048	11.557	0.000
z	0.000	0.000	6.942

<r²>	133.850
(<r²>)^1/2	11.569

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)