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	hartrees
Energy at 0K	-194.015506
Energy at 298.15K	-194.023994
HF Energy	-194.015506
Nuclear repulsion energy	164.127238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3362	3047	27.70
2	A'	3358	3044	24.21
3	A'	3297	2989	10.07
4	A'	3285	2977	1.61
5	A'	3275	2968	26.36
6	A'	3269	2963	3.07
7	A'	1841	1668	36.90
8	A'	1639	1486	1.75
9	A'	1588	1440	0.85
10	A'	1467	1330	2.66
11	A'	1427	1293	2.27
12	A'	1329	1205	2.47
13	A'	1295	1174	2.76
14	A'	1169	1059	1.23
15	A'	1090	988	2.96
16	A'	1019	924	45.02
17	A'	880	797	1.86
18	A'	821	744	0.53
19	A'	474	430	1.53
20	A'	291	263	1.38
21	A"	3341	3028	0.20
22	A"	3265	2960	29.12
23	A"	1592	1443	1.29
24	A"	1301	1179	0.77
25	A"	1239	1123	0.65
26	A"	1196	1084	3.84
27	A"	1130	1024	8.96
28	A"	1052	953	54.52
29	A"	1008	914	18.60
30	A"	888	805	9.40
31	A"	738	669	6.17
32	A"	339	308	1.04
33	A"	126	115	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.388	0.290	0.000
C2	0.253	-1.042	0.000
C3	-0.390	-2.190	0.000
C4	0.253	1.425	0.746
C5	0.253	1.425	-0.746
H6	-1.462	0.271	0.000
H7	1.331	-1.046	0.000
H8	0.137	-3.125	0.000
H9	-1.464	-2.237	0.000
H10	-0.391	2.114	1.257
H11	1.179	1.230	1.252
H12	-0.391	2.114	-1.257
H13	1.179	1.230	-1.252

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4783	2.4803	1.5017	1.5017	1.0739	2.1768	3.4552	2.7471	2.2152	2.2149	2.2152	2.2149
C2	1.4783		1.3158	2.5777	2.5777	2.1592	1.0778	2.0861	2.0919	3.4579	2.7547	3.4579	2.7547
C3	2.4803	1.3158		3.7472	3.7472	2.6839	2.0663	1.0731	1.0749	4.4840	3.9658	4.4840	3.9658
C4	1.5017	2.5777	3.7472		1.4913	2.1973	2.7975	4.6125	4.1133	1.0729	1.0735	2.2138	2.2106
C5	1.5017	2.5777	3.7472	1.4913		2.1973	2.7975	4.6125	4.1133	2.2138	2.2106	1.0729	1.0735
H6	1.0739	2.1592	2.6839	2.1973	2.1973		3.0870	3.7529	2.5080	2.4746	3.0758	2.4746	3.0758
H7	2.1768	1.0778	2.0663	2.7975	2.7975	3.0870		2.3973	3.0379	3.8122	2.6023	3.8122	2.6023
H8	3.4552	2.0861	1.0731	4.6125	4.6125	3.7529	2.3973		1.8303	5.4136	4.6498	5.4136	4.6498
H9	2.7471	2.0919	1.0749	4.1133	4.1133	2.5080	3.0379	1.8303		4.6546	4.5361	4.6546	4.5361
H10	2.2152	3.4579	4.4840	1.0729	2.2138	2.4746	3.8122	5.4136	4.6546		1.8021	2.5146	3.0894
H11	2.2149	2.7547	3.9658	1.0735	2.2106	3.0758	2.6023	4.6498	4.5361	1.8021		3.0894	2.5040
H12	2.2152	3.4579	4.4840	2.2138	1.0729	2.4746	3.8122	5.4136	4.6546	2.5146	3.0894		1.8021
H13	2.2149	2.7547	3.9658	2.2106	1.0735	3.0758	2.6023	4.6498	4.5361	3.0894	2.5040	1.8021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.069	C1	C2	H7	115.893
C1	C4	C5	60.229	C1	C4	H10	117.766
C1	C4	H11	117.694	C1	C5	C4	60.229
C1	C5	H12	117.766	C1	C5	H13	117.694
C2	C1	C4	119.766	C2	C1	C5	119.766
C2	C1	H6	114.638	C2	C3	H8	121.346
C2	C3	H9	121.769	C3	C2	H7	119.038
C4	C1	H6	116.118	C4	C5	H12	118.483
C4	C5	H13	118.146	C5	C1	H6	116.118
C5	C4	H10	118.483	C5	C4	H11	118.146
H8	C3	H9	116.885	H10	C4	H11	114.198
H12	C5	H13	114.198

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: HF/Def2TZVPP

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	0.133
2	C	-0.169
3	C	-0.156
4	C	-0.103
5	C	-0.103
6	H	0.046
7	H	0.056
8	H	0.070
9	H	0.049
10	H	0.048
11	H	0.041
12	H	0.048
13	H	0.041

	x	y	z	Total
	0.030	0.533	0.000	0.534
CHELPG
AIM
ESP

	x	y	z
x	7.491	1.160	0.000
y	1.160	11.035	0.000
z	0.000	0.000	6.977

<r²>	133.228
(<r²>)^1/2	11.542

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)