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	hartrees
Energy at 0K	-195.196909
Energy at 298.15K	-195.205179
HF Energy	-195.196909
Nuclear repulsion energy	162.619186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3114	24.42
2	A'	3286	3110	18.05
3	A'	3208	3036	9.38
4	A'	3194	3024	1.04
5	A'	3193	3023	15.46
6	A'	3164	2995	12.91
7	A'	1745	1651	30.37
8	A'	1545	1463	1.90
9	A'	1515	1434	0.28
10	A'	1399	1324	0.35
11	A'	1361	1289	2.26
12	A'	1277	1209	4.11
13	A'	1250	1183	0.60
14	A'	1108	1049	6.30
15	A'	1043	987	5.16
16	A'	992	939	45.80
17	A'	850	805	1.76
18	A'	799	756	0.53
19	A'	459	435	1.44
20	A'	276	262	1.05
21	A"	3273	3098	0.09
22	A"	3187	3017	18.27
23	A"	1520	1439	4.46
24	A"	1233	1167	1.09
25	A"	1167	1105	0.45
26	A"	1133	1073	14.00
27	A"	1049	993	5.73
28	A"	972	920	51.57
29	A"	947	896	19.32
30	A"	853	808	13.43
31	A"	695	658	5.03
32	A"	319	302	1.64
33	A"	120	113	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.389	0.283	0.000
C2	0.255	-1.043	0.000
C3	-0.394	-2.213	0.000
C4	0.255	1.441	0.752
C5	0.255	1.441	-0.752
H6	-1.474	0.259	0.000
H7	1.345	-1.037	0.000
H8	0.135	-3.159	0.000
H9	-1.478	-2.264	0.000
H10	-0.399	2.129	1.273
H11	1.189	1.246	1.266
H12	-0.399	2.129	-1.273
H13	1.189	1.246	-1.266

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4739	2.4959	1.5229	1.5229	1.0855	2.1793	3.4813	2.7700	2.2430	2.2405	2.2430	2.2405
C2	1.4739		1.3373	2.5951	2.5951	2.1641	1.0903	2.1189	2.1195	3.4805	2.7781	3.4805	2.7781
C3	2.4959	1.3373		3.7860	3.7860	2.6977	2.0986	1.0835	1.0856	4.5251	4.0092	4.5251	4.0092
C4	1.5229	2.5951	3.7860		1.5038	2.2247	2.8098	4.6619	4.1582	1.0832	1.0839	2.2368	2.2324
C5	1.5229	2.5951	3.7860	1.5038		2.2247	2.8098	4.6619	4.1582	2.2368	2.2324	1.0832	1.0839
H6	1.0855	2.1641	2.6977	2.2247	2.2247		3.1027	3.7775	2.5229	2.5051	3.1092	2.5051	3.1092
H7	2.1793	1.0903	2.0986	2.8098	2.8098	3.1027		2.4420	3.0778	3.8329	2.6162	3.8329	2.6162
H8	3.4813	2.1189	1.0835	4.6619	4.6619	3.7775	2.4420		1.8446	5.4653	4.7030	5.4653	4.7030
H9	2.7700	2.1195	1.0856	4.1582	4.1582	2.5229	3.0778	1.8446		4.6996	4.5865	4.6996	4.5865
H10	2.2430	3.4805	4.5251	1.0832	2.2368	2.5051	3.8329	5.4653	4.6996		1.8165	2.5469	3.1226
H11	2.2405	2.7781	4.0092	1.0839	2.2324	3.1092	2.6162	4.7030	4.5865	1.8165		3.1226	2.5329
H12	2.2430	3.4805	4.5251	2.2368	1.0832	2.5051	3.8329	5.4653	4.6996	2.5469	3.1226		1.8165
H13	2.2405	2.7781	4.0092	2.2324	1.0839	3.1092	2.6162	4.7030	4.5865	3.1226	2.5329	1.8165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.127	C1	C2	H7	115.580
C1	C4	C5	60.415	C1	C4	H10	117.789
C1	C4	H11	117.526	C1	C5	C4	60.415
C1	C5	H12	117.789	C1	C5	H13	117.526
C2	C1	C4	119.971	C2	C1	C5	119.971
C2	C1	H6	114.614	C2	C3	H8	121.800
C2	C3	H9	121.687	C3	C2	H7	119.293
C4	C1	H6	116.045	C4	C5	H12	118.784
C4	C5	H13	118.343	C5	C1	H6	116.045
C5	C4	H10	118.784	C5	C4	H11	118.343
H8	C3	H9	116.513	H10	C4	H11	113.901
H12	C5	H13	113.901

All results from a given calculation for (Ethenylcyclopropane)

using model chemistry: mPW1PW91/6-31G

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	-0.246
2	C	-0.037
3	C	-0.380
4	C	-0.337
5	C	-0.337
6	H	0.173
7	H	0.147
8	H	0.152
9	H	0.150
10	H	0.179
11	H	0.178
12	H	0.179
13	H	0.178

	x	y	z	Total
	0.053	0.535	0.000	0.537
CHELPG
AIM
ESP

	x	y	z
x	6.835	0.908	0.000
y	0.908	10.236	0.000
z	0.000	0.000	5.174

<r²>	134.692
(<r²>)^1/2	11.606