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	hartrees
Energy at 0K	-195.145251
Energy at 298.15K	-195.153451
HF Energy	-194.878880
Nuclear repulsion energy	162.981112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3249	33.21
2	A'	3248	3248	3.82
3	A'	3172	3172	10.45
4	A'	3160	3160	3.07
5	A'	3155	3155	14.19
6	A'	3142	3142	9.31
7	A'	1702	1702	27.44
8	A'	1521	1521	1.44
9	A'	1477	1477	0.34
10	A'	1366	1366	0.87
11	A'	1323	1323	2.93
12	A'	1245	1245	3.44
13	A'	1227	1227	1.90
14	A'	1067	1067	3.53
15	A'	1015	1015	3.56
16	A'	970	970	39.72
17	A'	834	834	1.37
18	A'	779	779	0.37
19	A'	447	447	1.29
20	A'	271	271	1.17
21	A"	3234	3234	0.10
22	A"	3150	3150	20.63
23	A"	1483	1483	2.20
24	A"	1211	1211	0.84
25	A"	1140	1140	2.60
26	A"	1084	1084	6.21
27	A"	1025	1025	10.95
28	A"	925	925	0.51
29	A"	912	912	50.16
30	A"	835	835	8.59
31	A"	681	681	5.51
32	A"	316	316	1.21
33	A"	124	124	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.391	0.286	0.000
C2	0.255	-1.040	0.000
C3	-0.392	-2.207	0.000
C4	0.255	1.435	0.751
C5	0.255	1.435	-0.751
H6	-1.476	0.268	0.000
H7	1.344	-1.036	0.000
H8	0.141	-3.149	0.000
H9	-1.476	-2.253	0.000
H10	-0.398	2.127	1.266
H11	1.189	1.231	1.260
H12	-0.398	2.127	-1.266
H13	1.189	1.231	-1.260

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4754	2.4938	1.5167	1.5167	1.0846	2.1814	3.4767	2.7614	2.2344	2.2309	2.2344	2.2309
C2	1.4754		1.3350	2.5861	2.5861	2.1694	1.0888	2.1124	2.1138	3.4729	2.7599	3.4729	2.7599
C3	2.4938	1.3350		3.7748	3.7748	2.7022	2.0946	1.0826	1.0846	4.5160	3.9890	4.5160	3.9890
C4	1.5167	2.5861	3.7748		1.5011	2.2183	2.8021	4.6465	4.1426	1.0823	1.0829	2.2299	2.2258
C5	1.5167	2.5861	3.7748	1.5011		2.2183	2.8021	4.6465	4.1426	2.2299	2.2258	1.0823	1.0829
H6	1.0846	2.1694	2.7022	2.2183	2.2183		3.1064	3.7806	2.5211	2.4946	3.1009	2.4946	3.1009
H7	2.1814	1.0888	2.0946	2.8021	2.8021	3.1064		2.4316	3.0713	3.8263	2.5979	3.8263	2.5979
H8	3.4767	2.1124	1.0826	4.6465	4.6465	3.7806	2.4316		1.8491	5.4532	4.6768	5.4532	4.6768
H9	2.7614	2.1138	1.0846	4.1426	4.1426	2.5211	3.0713	1.8491		4.6856	4.5640	4.6856	4.5640
H10	2.2344	3.4729	4.5160	1.0823	2.2299	2.4946	3.8263	5.4532	4.6856		1.8223	2.5321	3.1144
H11	2.2309	2.7599	3.9890	1.0829	2.2258	3.1009	2.5979	4.6768	4.5640	1.8223		3.1144	2.5191
H12	2.2344	3.4729	4.5160	2.2299	1.0823	2.4946	3.8263	5.4532	4.6856	2.5321	3.1144		1.8223
H13	2.2309	2.7599	3.9890	2.2258	1.0829	3.1009	2.5979	4.6768	4.5640	3.1144	2.5191	1.8223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.013	C1	C2	H7	115.758
C1	C4	C5	60.338	C1	C4	H10	117.596
C1	C4	H11	117.245	C1	C5	C4	60.338
C1	C5	H12	117.596	C1	C5	H13	117.245
C2	C1	C4	119.604	C2	C1	C5	119.604
C2	C1	H6	115.012	C2	C3	H8	121.449
C2	C3	H9	121.420	C3	C2	H7	119.229
C4	C1	H6	116.038	C4	C5	H12	118.443
C4	C5	H13	118.035	C5	C1	H6	116.038
C5	C4	H10	118.443	C5	C4	H11	118.035
H8	C3	H9	117.131	H10	C4	H11	114.616
H12	C5	H13	114.616

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B2PLYP=FULL/6-311G**

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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All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B2PLYP=FULL/6-311G**

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)