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	hartrees
Energy at 0K	-195.244344
Energy at 298.15K	-195.252529
HF Energy	-195.244344
Nuclear repulsion energy	162.938612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3116	17.44
2	A'	3267	3112	17.80
3	A'	3193	3042	11.08
4	A'	3181	3030	3.15
5	A'	3172	3022	15.39
6	A'	3164	3014	11.44
7	A'	1740	1658	39.59
8	A'	1531	1459	1.76
9	A'	1479	1409	0.44
10	A'	1369	1304	0.95
11	A'	1322	1259	3.07
12	A'	1248	1189	4.12
13	A'	1225	1167	2.07
14	A'	1069	1019	2.42
15	A'	1019	971	4.38
16	A'	972	926	48.73
17	A'	840	800	1.88
18	A'	781	744	0.58
19	A'	452	431	1.32
20	A'	279	265	1.29
21	A"	3253	3099	0.29
22	A"	3167	3017	22.73
23	A"	1485	1415	2.32
24	A"	1205	1148	0.97
25	A"	1131	1077	2.08
26	A"	1087	1035	6.68
27	A"	1020	971	9.57
28	A"	938	894	4.54
29	A"	928	884	65.22
30	A"	841	802	7.78
31	A"	679	646	7.51
32	A"	310	295	1.49
33	A"	106	101	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.390	0.290	0.000
C2	0.255	-1.041	0.000
C3	-0.395	-2.207	0.000
C4	0.255	1.434	0.750
C5	0.255	1.434	-0.750
H6	-1.477	0.269	0.000
H7	1.347	-1.037	0.000
H8	0.138	-3.154	0.000
H9	-1.481	-2.256	0.000
H10	-0.398	2.127	1.270
H11	1.192	1.234	1.261
H12	-0.398	2.127	-1.270
H13	1.192	1.234	-1.261

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4797	2.4979	1.5116	1.5116	1.0876	2.1855	3.4842	2.7708	2.2330	2.2327	2.2330	2.2327
C2	1.4797		1.3347	2.5864	2.5864	2.1717	1.0916	2.1155	2.1191	3.4757	2.7658	3.4757	2.7658
C3	2.4979	1.3347		3.7740	3.7740	2.7023	2.0981	1.0857	1.0879	4.5169	3.9945	4.5169	3.9945
C4	1.5116	2.5864	3.7740		1.4995	2.2181	2.8032	4.6498	4.1465	1.0854	1.0863	2.2329	2.2278
C5	1.5116	2.5864	3.7740	1.4995		2.2181	2.8032	4.6498	4.1465	2.2329	2.2278	1.0854	1.0863
H6	1.0876	2.1717	2.7023	2.2181	2.2181		3.1108	3.7841	2.5248	2.4961	3.1064	2.4961	3.1064
H7	2.1855	1.0916	2.0981	2.8032	2.8032	3.1108		2.4377	3.0797	3.8301	2.6027	3.8301	2.6027
H8	3.4842	2.1155	1.0857	4.6498	4.6498	3.7841	2.4377		1.8512	5.4579	4.6860	5.4579	4.6860
H9	2.7708	2.1191	1.0879	4.1465	4.1465	2.5248	3.0797	1.8512		4.6905	4.5743	4.6905	4.5743
H10	2.2330	3.4757	4.5169	1.0854	2.2329	2.4961	3.8301	5.4579	4.6905		1.8242	2.5392	3.1199
H11	2.2327	2.7658	3.9945	1.0863	2.2278	3.1064	2.6027	4.6860	4.5743	1.8242		3.1199	2.5228
H12	2.2330	3.4757	4.5169	2.2329	1.0854	2.4961	3.8301	5.4579	4.6905	2.5392	3.1199		1.8242
H13	2.2327	2.7658	3.9945	2.2278	1.0863	3.1064	2.6027	4.6860	4.5743	3.1199	2.5228	1.8242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.050	C1	C2	H7	115.586
C1	C4	C5	60.265	C1	C4	H10	117.653
C1	C4	H11	117.564	C1	C5	C4	60.265
C1	C5	H12	117.653	C1	C5	H13	117.564
C2	C1	C4	119.673	C2	C1	C5	119.673
C2	C1	H6	114.678	C2	C3	H8	121.519
C2	C3	H9	121.692	C3	C2	H7	119.364
C4	C1	H6	116.202	C4	C5	H12	118.614
C4	C5	H13	118.098	C5	C1	H6	116.202
C5	C4	H10	118.614	C5	C4	H11	118.098
H8	C3	H9	116.789	H10	C4	H11	114.275
H12	C5	H13	114.275

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: wB97X-D/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	0.117
2	C	-0.201
3	C	-0.341
4	C	-0.403
5	C	-0.403
6	H	0.151
7	H	0.137
8	H	0.149
9	H	0.142
10	H	0.164
11	H	0.162
12	H	0.164
13	H	0.162

	x	y	z	Total
	0.016	0.584	0.000	0.584
CHELPG
AIM
ESP

	x	y	z
x	7.664	1.135	0.000
y	1.135	11.434	0.000
z	0.000	0.000	7.224

<r²>	134.474
(<r²>)^1/2	11.596

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)