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	hartrees
Energy at 0K	-192.901906
Energy at 298.15K	-192.909916
HF Energy	-192.901906
Nuclear repulsion energy	161.511349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3601	3165	1.09
2	A'	3598	3162	0.01
3	A'	3502	3078	2.79
4	A'	3486	3064	1.46
5	A'	3450	3032	2.91
6	A'	3441	3024	30.36
7	A'	1882	1654	6.52
8	A'	1656	1456	0.41
9	A'	1601	1407	0.23
10	A'	1483	1304	0.78
11	A'	1414	1243	3.57
12	A'	1332	1170	0.43
13	A'	1315	1156	2.71
14	A'	1235	1086	3.03
15	A'	1084	953	6.84
16	A'	1071	941	7.80
17	A'	885	778	0.23
18	A'	847	744	0.12
19	A'	464	407	0.31
20	A'	280	246	0.76
21	A"	3595	3160	0.00
22	A"	3441	3024	3.98
23	A"	1610	1415	0.87
24	A"	1304	1146	0.21
25	A"	1254	1102	0.84
26	A"	1218	1071	1.86
27	A"	1123	987	4.13
28	A"	1060	932	3.14
29	A"	1001	879	23.17
30	A"	912	802	1.61
31	A"	719	632	3.13
32	A"	326	286	0.72
33	A"	109	96	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.390	0.289	0.000
C2	0.260	-1.064	0.000
C3	-0.406	-2.219	0.000
C4	0.260	1.449	0.757
C5	0.260	1.449	-0.757
H6	-1.485	0.268	0.000
H7	1.358	-1.062	0.000
H8	0.111	-3.181	0.000
H9	-1.499	-2.254	0.000
H10	-0.399	2.148	1.277
H11	1.205	1.254	1.269
H12	-0.399	2.148	-1.277
H13	1.205	1.254	-1.269

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5013	2.5075	1.5301	1.5301	1.0950	2.2088	3.5063	2.7740	2.2557	2.2557	2.2557	2.2557
C2	1.5013		1.3330	2.6246	2.6246	2.1957	1.0977	2.1224	2.1237	3.5193	2.8071	3.5193	2.8071
C3	2.5075	1.3330		3.8036	3.8036	2.7107	2.1098	1.0929	1.0934	4.5499	4.0336	4.5499	4.0336
C4	1.5301	2.6246	3.8036		1.5137	2.2386	2.8425	4.6941	4.1686	1.0925	1.0925	2.2491	2.2437
C5	1.5301	2.6246	3.8036	1.5137		2.2386	2.8425	4.6941	4.1686	2.2491	2.2437	1.0925	1.0925
H6	1.0950	2.1957	2.7107	2.2386	2.2386		3.1384	3.8009	2.5221	2.5190	3.1337	2.5190	3.1337
H7	2.2088	1.0977	2.1098	2.8425	2.8425	3.1384		2.4595	3.0958	3.8754	2.6451	3.8754	2.6451
H8	3.5063	2.1224	1.0929	4.6941	4.6941	3.8009	2.4595		1.8581	5.5043	4.7419	5.5043	4.7419
H9	2.7740	2.1237	1.0934	4.1686	4.1686	2.5221	3.0958	1.8581		4.7140	4.6079	4.7140	4.6079
H10	2.2557	3.5193	4.5499	1.0925	2.2491	2.5190	3.8754	5.5043	4.7140		1.8363	2.5534	3.1386
H11	2.2557	2.8071	4.0336	1.0925	2.2437	3.1337	2.6451	4.7419	4.6079	1.8363		3.1386	2.5373
H12	2.2557	3.5193	4.5499	2.2491	1.0925	2.5190	3.8754	5.5043	4.7140	2.5534	3.1386		1.8363
H13	2.2557	2.8071	4.0336	2.2437	1.0925	3.1337	2.6451	4.7419	4.6079	3.1386	2.5373	1.8363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.330	C1	C2	H7	115.524
C1	C4	C5	60.355	C1	C4	H10	117.690
C1	C4	H11	117.685	C1	C5	C4	60.355
C1	C5	H12	117.690	C1	C5	H13	117.685
C2	C1	C4	119.950	C2	C1	C5	119.950
C2	C1	H6	114.592	C2	C3	H8	121.756
C2	C3	H9	121.846	C3	C2	H7	120.147
C4	C1	H6	116.048	C4	C5	H12	118.416
C4	C5	H13	117.937	C5	C1	H6	116.048
C5	C4	H10	118.416	C5	C4	H11	117.937
H8	C3	H9	116.399	H10	C4	H11	114.373
H12	C5	H13	114.373

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: mPW1PW91/STO-3G

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	-0.088
2	C	-0.074
3	C	-0.174
4	C	-0.170
5	C	-0.170
6	H	0.088
7	H	0.077
8	H	0.079
9	H	0.077
10	H	0.089
11	H	0.088
12	H	0.089
13	H	0.088

	x	y	z	Total
	0.040	0.338	0.000	0.340
CHELPG
AIM
ESP

	x	y	z
x	3.879	0.640	0.000
y	0.640	6.120	0.000
z	0.000	0.000	2.575

<r²>	135.091
(<r²>)^1/2	11.623

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)