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	hartrees
Energy at 0K	-194.157702
Energy at 298.15K	-194.165951
HF Energy	-194.157702
Nuclear repulsion energy	162.696350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3124	9.85
2	A'	3271	3100	13.22
3	A'	3227	3059	4.10
4	A'	3200	3033	5.92
5	A'	3187	3021	2.47
6	A'	3171	3006	7.96
7	A'	1748	1657	26.13
8	A'	1544	1463	3.12
9	A'	1525	1445	0.44
10	A'	1388	1315	1.50
11	A'	1379	1307	0.74
12	A'	1274	1207	2.85
13	A'	1198	1135	2.31
14	A'	1095	1038	16.43
15	A'	1060	1004	5.24
16	A'	944	895	36.22
17	A'	838	794	2.62
18	A'	795	754	1.36
19	A'	466	442	1.76
20	A'	286	271	0.85
21	A"	3280	3109	0.10
22	A"	3194	3027	11.51
23	A"	1521	1442	6.85
24	A"	1220	1157	1.32
25	A"	1161	1100	0.74
26	A"	1126	1067	17.04
27	A"	1055	999	2.95
28	A"	977	926	60.97
29	A"	942	892	12.43
30	A"	831	787	16.98
31	A"	695	658	5.17
32	A"	326	309	2.14
33	A"	109	103	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.399	0.286	0.000
C2	0.255	-1.039	0.000
C3	-0.386	-2.205	0.000
C4	0.255	1.434	0.756
C5	0.255	1.434	-0.756
H6	-1.484	0.261	0.000
H7	1.345	-1.017	0.000
H8	0.150	-3.149	0.000
H9	-1.471	-2.262	0.000
H10	-0.396	2.128	1.273
H11	1.189	1.228	1.266
H12	-0.396	2.128	-1.273
H13	1.189	1.228	-1.266

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4774	2.4915	1.5216	1.5216	1.0853	2.1770	3.4782	2.7646	2.2390	2.2386	2.2390	2.2386
C2	1.4774		1.3310	2.5853	2.5853	2.1707	1.0902	2.1125	2.1154	3.4747	2.7593	3.4747	2.7593
C3	2.4915	1.3310		3.7715	3.7715	2.6995	2.0993	1.0847	1.0864	4.5165	3.9838	4.5165	3.9838
C4	1.5216	2.5853	3.7715		1.5114	2.2293	2.7868	4.6453	4.1483	1.0835	1.0841	2.2410	2.2367
C5	1.5216	2.5853	3.7715	1.5114		2.2293	2.7868	4.6453	4.1483	2.2410	2.2367	1.0835	1.0841
H6	1.0853	2.1707	2.6995	2.2293	2.2293		3.1040	3.7805	2.5230	2.5079	3.1116	2.5079	3.1116
H7	2.1770	1.0902	2.0993	2.7868	2.7868	3.1040		2.4436	3.0786	3.8139	2.5824	3.8139	2.5824
H8	3.4782	2.1125	1.0847	4.6453	4.6453	3.7805	2.4436		1.8471	5.4554	4.6730	5.4554	4.6730
H9	2.7646	2.1154	1.0864	4.1483	4.1483	2.5230	3.0786	1.8471		4.6956	4.5671	4.6956	4.5671
H10	2.2390	3.4747	4.5165	1.0835	2.2410	2.5079	3.8139	5.4554	4.6956		1.8230	2.5461	3.1259
H11	2.2386	2.7593	3.9838	1.0841	2.2367	3.1116	2.5824	4.6730	4.5671	1.8230		3.1259	2.5325
H12	2.2390	3.4747	4.5165	2.2410	1.0835	2.5079	3.8139	5.4554	4.6956	2.5461	3.1259		1.8230
H13	2.2386	2.7593	3.9838	2.2367	1.0841	3.1116	2.5824	4.6730	4.5671	3.1259	2.5325	1.8230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.957	C1	C2	H7	115.135
C1	C4	C5	60.222	C1	C4	H10	117.531
C1	C4	H11	117.446	C1	C5	C4	60.222
C1	C5	H12	117.531	C1	C5	H13	117.446
C2	C1	C4	119.092	C2	C1	C5	119.092
C2	C1	H6	114.926	C2	C3	H8	121.631
C2	C3	H9	121.777	C3	C2	H7	119.908
C4	C1	H6	116.558	C4	C5	H12	118.522
C4	C5	H13	118.097	C5	C1	H6	116.558
C5	C4	H10	118.522	C5	C4	H11	118.097
H8	C3	H9	116.592	H10	C4	H11	114.491
H12	C5	H13	114.491

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: wB97X-D/3-21G*

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	-0.359
2	C	-0.137
3	C	-0.434
4	C	-0.410
5	C	-0.410
6	H	0.223
7	H	0.204
8	H	0.206
9	H	0.201
10	H	0.231
11	H	0.227
12	H	0.231
13	H	0.227

	x	y	z	Total
	0.046	0.484	0.000	0.486
CHELPG
AIM
ESP

	x	y	z
x	6.485	0.836	0.000
y	0.836	9.681	0.000
z	0.000	0.000	4.809

<r²>	133.996
(<r²>)^1/2	11.576

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)