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	hartrees
Energy at 0K	-195.268157
Energy at 298.15K	-195.276330
HF Energy	-195.268157
Nuclear repulsion energy	162.923279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3128	15.83
2	A'	3262	3126	14.03
3	A'	3184	3051	9.55
4	A'	3169	3036	2.15
5	A'	3163	3031	14.15
6	A'	3154	3023	8.05
7	A'	1721	1650	42.49
8	A'	1506	1443	1.53
9	A'	1460	1399	0.33
10	A'	1359	1302	0.83
11	A'	1311	1256	2.28
12	A'	1238	1187	4.84
13	A'	1230	1179	1.29
14	A'	1043	1000	1.70
15	A'	1001	959	3.30
16	A'	978	937	44.21
17	A'	831	796	1.27
18	A'	768	736	0.20
19	A'	446	428	1.22
20	A'	269	257	1.24
21	A"	3247	3112	0.14
22	A"	3158	3026	20.41
23	A"	1457	1396	2.61
24	A"	1187	1138	0.90
25	A"	1117	1071	2.79
26	A"	1055	1011	5.18
27	A"	1015	973	9.87
28	A"	934	895	26.64
29	A"	922	883	29.38
30	A"	832	798	4.11
31	A"	679	651	7.48
32	A"	311	298	1.00
33	A"	119	114	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.391	0.287	0.000
C2	0.254	-1.037	0.000
C3	-0.389	-2.208	0.000
C4	0.254	1.434	0.749
C5	0.254	1.434	-0.749
H6	-1.481	0.268	0.000
H7	1.348	-1.033	0.000
H8	0.153	-3.152	0.000
H9	-1.478	-2.261	0.000
H10	-0.404	2.128	1.268
H11	1.192	1.231	1.262
H12	-0.404	2.128	-1.268
H13	1.192	1.231	-1.262

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4726	2.4953	1.5140	1.5140	1.0900	2.1838	3.4822	2.7706	2.2354	2.2336	2.2354	2.2336
C2	1.4726		1.3362	2.5816	2.5816	2.1708	1.0946	2.1179	2.1213	3.4721	2.7591	3.4721	2.7591
C3	2.4953	1.3362		3.7734	3.7734	2.7063	2.0975	1.0886	1.0906	4.5177	3.9895	4.5177	3.9895
C4	1.5140	2.5816	3.7734		1.4977	2.2204	2.8007	4.6480	4.1492	1.0879	1.0884	2.2322	2.2280
C5	1.5140	2.5816	3.7734	1.4977		2.2204	2.8007	4.6480	4.1492	2.2322	2.2280	1.0879	1.0884
H6	1.0900	2.1708	2.7063	2.2204	2.2204		3.1143	3.7905	2.5293	2.4958	3.1087	2.4958	3.1087
H7	2.1838	1.0946	2.0975	2.8007	2.8007	3.1143		2.4333	3.0821	3.8299	2.5961	3.8299	2.5961
H8	3.4822	2.1179	1.0886	4.6480	4.6480	3.7905	2.4333		1.8587	5.4587	4.6777	5.4587	4.6777
H9	2.7706	2.1213	1.0906	4.1492	4.1492	2.5293	3.0821	1.8587		4.6935	4.5734	4.6935	4.5734
H10	2.2354	3.4721	4.5177	1.0879	2.2322	2.4958	3.8299	5.4587	4.6935		1.8305	2.5367	3.1229
H11	2.2336	2.7591	3.9895	1.0884	2.2280	3.1087	2.5961	4.6777	4.5734	1.8305		3.1229	2.5235
H12	2.2354	3.4721	4.5177	2.2322	1.0879	2.4958	3.8299	5.4587	4.6935	2.5367	3.1229		1.8305
H13	2.2336	2.7591	3.9895	2.2280	1.0884	3.1087	2.5961	4.6777	4.5734	3.1229	2.5235	1.8305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.266	C1	C2	H7	115.780
C1	C4	C5	60.355	C1	C4	H10	117.510
C1	C4	H11	117.311	C1	C5	C4	60.355
C1	C5	H12	117.510	C1	C5	H13	117.311
C2	C1	C4	119.623	C2	C1	C5	119.623
C2	C1	H6	114.973	C2	C3	H8	121.392
C2	C3	H9	121.552	C3	C2	H7	118.954
C4	C1	H6	116.062	C4	C5	H12	118.526
C4	C5	H13	118.116	C5	C1	H6	116.062
C5	C4	H10	118.526	C5	C4	H11	118.116
H8	C3	H9	117.057	H10	C4	H11	114.518
H12	C5	H13	114.518

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	1.241
2	C	0.864
3	C	0.292
4	C	0.780
5	C	0.780
6	H	-0.529
7	H	-0.677
8	H	-0.413
9	H	-0.454
10	H	-0.472
11	H	-0.470
12	H	-0.472
13	H	-0.470

	x	y	z	Total
	0.010	0.627	0.000	0.627
CHELPG
AIM
ESP

	x	y	z
x	8.123	1.063	0.000
y	1.063	12.154	0.000
z	0.000	0.000	7.827

<r²>	134.516
(<r²>)^1/2	11.598

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)