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	hartrees
Energy at 0K	-194.011547
Energy at 298.15K	-194.020024
HF Energy	-194.011547
Nuclear repulsion energy	164.113695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3359	3039	25.63
2	A'	3355	3035	24.95
3	A'	3295	2980	9.65
4	A'	3282	2969	1.32
5	A'	3272	2960	25.97
6	A'	3267	2955	2.77
7	A'	1837	1662	39.69
8	A'	1639	1482	1.73
9	A'	1588	1436	0.82
10	A'	1466	1326	2.95
11	A'	1426	1290	2.12
12	A'	1329	1202	2.45
13	A'	1295	1171	2.77
14	A'	1167	1056	1.35
15	A'	1088	985	2.89
16	A'	1019	921	45.29
17	A'	879	795	1.87
18	A'	820	742	0.51
19	A'	474	429	1.51
20	A'	290	262	1.38
21	A"	3338	3020	0.21
22	A"	3263	2951	28.71
23	A"	1591	1439	1.34
24	A"	1300	1176	0.78
25	A"	1239	1120	0.69
26	A"	1193	1080	3.63
27	A"	1129	1022	9.85
28	A"	1050	950	54.54
29	A"	1007	911	18.05
30	A"	888	803	8.68
31	A"	737	667	6.40
32	A"	339	307	0.99
33	A"	127	115	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.388	0.290	0.000
C2	0.253	-1.042	0.000
C3	-0.389	-2.192	0.000
C4	0.253	1.426	0.746
C5	0.253	1.426	-0.746
H6	-1.462	0.271	0.000
H7	1.330	-1.046	0.000
H8	0.139	-3.126	0.000
H9	-1.463	-2.240	0.000
H10	-0.391	2.116	1.256
H11	1.179	1.230	1.251
H12	-0.391	2.116	-1.256
H13	1.179	1.230	-1.251

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4786	2.4826	1.5021	1.5021	1.0740	2.1770	3.4570	2.7497	2.2159	2.2150	2.2159	2.2150
C2	1.4786		1.3171	2.5781	2.5781	2.1599	1.0779	2.0872	2.0929	3.4589	2.7544	3.4589	2.7544
C3	2.4826	1.3171		3.7494	3.7494	2.6868	2.0670	1.0732	1.0750	4.4873	3.9670	4.4873	3.9670
C4	1.5021	2.5781	3.7494		1.4914	2.1978	2.7975	4.6140	4.1161	1.0730	1.0736	2.2134	2.2103
C5	1.5021	2.5781	3.7494	1.4914		2.1978	2.7975	4.6140	4.1161	2.2134	2.2103	1.0730	1.0736
H6	1.0740	2.1599	2.6868	2.1978	2.1978		3.0876	3.7559	2.5116	2.4755	3.0761	2.4755	3.0761
H7	2.1770	1.0779	2.0670	2.7975	2.7975	3.0876		2.3974	3.0385	3.8127	2.6014	3.8127	2.6014
H8	3.4570	2.0872	1.0732	4.6140	4.6140	3.7559	2.3974		1.8310	5.4163	4.6501	5.4163	4.6501
H9	2.7497	2.0929	1.0750	4.1161	4.1161	2.5116	3.0385	1.8310		4.6587	4.5379	4.6587	4.5379
H10	2.2159	3.4589	4.4873	1.0730	2.2134	2.4755	3.8127	5.4163	4.6587		1.8029	2.5130	3.0887
H11	2.2150	2.7544	3.9670	1.0736	2.2103	3.0761	2.6014	4.6501	4.5379	1.8029		3.0887	2.5030
H12	2.2159	3.4589	4.4873	2.2134	1.0730	2.4755	3.8127	5.4163	4.6587	2.5130	3.0887		1.8029
H13	2.2150	2.7544	3.9670	2.2103	1.0736	3.0761	2.6014	4.6501	4.5379	3.0887	2.5030	1.8029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.142	C1	C2	H7	115.879
C1	C4	C5	60.235	C1	C4	H10	117.788
C1	C4	H11	117.664	C1	C5	C4	60.235
C1	C5	H12	117.788	C1	C5	H13	117.664
C2	C1	C4	119.749	C2	C1	C5	119.749
C2	C1	H6	114.662	C2	C3	H8	121.320
C2	C3	H9	121.744	C3	C2	H7	118.978
C4	C1	H6	116.120	C4	C5	H12	118.428
C4	C5	H13	118.108	C5	C1	H6	116.120
C5	C4	H10	118.428	C5	C4	H11	118.108
H8	C3	H9	116.936	H10	C4	H11	114.258
H12	C5	H13	114.258

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: HF/daug-cc-pVTZ

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	0.279
2	C	0.321
3	C	-2.057
4	C	-1.511
5	C	-1.511
6	H	0.507
7	H	0.701
8	H	0.454
9	H	0.529
10	H	0.479
11	H	0.665
12	H	0.479
13	H	0.665

	x	y	z	Total
	0.019	0.550	0.000	0.550
CHELPG
AIM
ESP

	x	y	z
x	7.710	1.133	0.000
y	1.133	11.298	0.000
z	0.000	0.000	7.492

<r²>	133.268
(<r²>)^1/2	11.544

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)