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	hartrees
Energy at 0K	-195.291307
Energy at 298.15K	-195.299493
HF Energy	-195.291307
Nuclear repulsion energy	163.516981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3105	17.48
2	A'	3227	3103	11.57
3	A'	3157	3036	9.24
4	A'	3140	3020	0.99
5	A'	3139	3019	14.85
6	A'	3121	3001	9.07
7	A'	1709	1643	37.10
8	A'	1501	1444	1.39
9	A'	1462	1406	0.39
10	A'	1358	1306	0.78
11	A'	1315	1265	2.48
12	A'	1238	1190	4.13
13	A'	1224	1177	1.55
14	A'	1050	1010	1.86
15	A'	1005	966	3.35
16	A'	973	936	43.90
17	A'	829	797	1.19
18	A'	770	741	0.18
19	A'	445	428	1.21
20	A'	266	256	1.18
21	A"	3214	3091	0.08
22	A"	3135	3015	20.26
23	A"	1462	1406	2.38
24	A"	1196	1150	0.81
25	A"	1128	1085	2.32
26	A"	1072	1031	6.47
27	A"	1025	986	8.28
28	A"	931	895	16.35
29	A"	917	882	36.48
30	A"	833	801	6.15
31	A"	683	657	6.55
32	A"	312	300	1.05
33	A"	126	121	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.389	0.285	0.000
C2	0.252	-1.036	0.000
C3	-0.387	-2.201	0.000
C4	0.252	1.431	0.746
C5	0.252	1.431	-0.746
H6	-1.473	0.267	0.000
H7	1.341	-1.032	0.000
H8	0.151	-3.140	0.000
H9	-1.470	-2.254	0.000
H10	-0.402	2.120	1.263
H11	1.186	1.231	1.257
H12	-0.402	2.120	-1.263
H13	1.186	1.231	-1.257

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4691	2.4861	1.5102	1.5102	1.0839	2.1744	3.4678	2.7597	2.2277	2.2259	2.2277	2.2259
C2	1.4691		1.3285	2.5773	2.5773	2.1621	1.0887	2.1064	2.1095	3.4621	2.7552	3.4621	2.7552
C3	2.4861	1.3285		3.7621	3.7621	2.6960	2.0863	1.0824	1.0846	4.5018	3.9787	4.5018	3.9787
C4	1.5102	2.5773	3.7621		1.4924	2.2112	2.7937	4.6326	4.1354	1.0819	1.0823	2.2228	2.2188
C5	1.5102	2.5773	3.7621	1.4924		2.2112	2.7937	4.6326	4.1354	2.2228	2.2188	1.0819	1.0823
H6	1.0839	2.1621	2.6960	2.2112	2.2112		3.0991	3.7741	2.5207	2.4857	3.0949	2.4857	3.0949
H7	2.1744	1.0887	2.0863	2.7937	2.7937	3.0991		2.4214	3.0655	3.8165	2.5929	3.8165	2.5929
H8	3.4678	2.1064	1.0824	4.6326	4.6326	3.7741	2.4214		1.8474	5.4380	4.6646	5.4380	4.6646
H9	2.7597	2.1095	1.0846	4.1354	4.1354	2.5207	3.0655	1.8474		4.6765	4.5583	4.6765	4.5583
H10	2.2277	3.4621	4.5018	1.0819	2.2228	2.4857	3.8165	5.4380	4.6765		1.8194	2.5265	3.1082
H11	2.2259	2.7552	3.9787	1.0823	2.2188	3.0949	2.5929	4.6646	4.5583	1.8194		3.1082	2.5137
H12	2.2277	3.4621	4.5018	2.2228	1.0819	2.4857	3.8165	5.4380	4.6765	2.5265	3.1082		1.8194
H13	2.2259	2.7552	3.9787	2.2188	1.0823	3.0949	2.5929	4.6646	4.5583	3.1082	2.5137	1.8194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.336	C1	C2	H7	115.655
C1	C4	C5	60.390	C1	C4	H10	117.546
C1	C4	H11	117.358	C1	C5	C4	60.390
C1	C5	H12	117.546	C1	C5	H13	117.358
C2	C1	C4	119.779	C2	C1	C5	119.779
C2	C1	H6	114.917	C2	C3	H8	121.451
C2	C3	H9	121.575	C3	C2	H7	119.009
C4	C1	H6	115.971	C4	C5	H12	118.549
C4	C5	H13	118.150	C5	C1	H6	115.971
C5	C4	H10	118.549	C5	C4	H11	118.150
H8	C3	H9	116.974	H10	C4	H11	114.421
H12	C5	H13	114.421

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B3PW91/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	-0.016
2	C	-0.086
3	C	-0.295
4	C	-0.212
5	C	-0.212
6	H	0.098
7	H	0.106
8	H	0.106
9	H	0.103
10	H	0.102
11	H	0.101
12	H	0.102
13	H	0.101

	x	y	z	Total
	0.022	0.602	0.000	0.603
CHELPG
AIM
ESP

	x	y	z
x	7.710	0.990	0.000
y	0.990	11.544	0.000
z	0.000	0.000	6.772

<r²>	133.627
(<r²>)^1/2	11.560

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)