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	hartrees
Energy at 0K	-195.133344
Energy at 298.15K	-195.141557
HF Energy	-194.894763
Nuclear repulsion energy	163.290811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3107	22.69
2	A'	3254	3106	9.02
3	A'	3179	3034	9.98
4	A'	3167	3023	3.33
5	A'	3161	3017	12.67
6	A'	3148	3004	8.07
7	A'	1701	1624	31.98
8	A'	1525	1456	1.33
9	A'	1485	1417	0.39
10	A'	1371	1308	1.25
11	A'	1332	1271	2.78
12	A'	1249	1192	3.88
13	A'	1226	1170	1.88
14	A'	1076	1027	3.88
15	A'	1022	975	3.03
16	A'	965	921	42.20
17	A'	836	798	1.53
18	A'	783	747	0.59
19	A'	450	429	1.32
20	A'	273	261	1.22
21	A"	3240	3092	0.13
22	A"	3157	3013	20.02
23	A"	1490	1422	1.79
24	A"	1217	1161	0.85
25	A"	1145	1093	1.81
26	A"	1094	1044	5.87
27	A"	1021	974	12.37
28	A"	926	884	2.71
29	A"	900	859	50.84
30	A"	835	797	9.44
31	A"	680	649	5.92
32	A"	319	304	1.33
33	A"	124	118	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.391	0.286	0.000
C2	0.255	-1.038	0.000
C3	-0.393	-2.203	0.000
C4	0.255	1.432	0.749
C5	0.255	1.432	-0.749
H6	-1.473	0.268	0.000
H7	1.342	-1.035	0.000
H8	0.139	-3.143	0.000
H9	-1.475	-2.248	0.000
H10	-0.397	2.124	1.263
H11	1.188	1.229	1.257
H12	-0.397	2.124	-1.263
H13	1.188	1.229	-1.257

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4725	2.4884	1.5135	1.5135	1.0830	2.1786	3.4700	2.7562	2.2303	2.2268	2.2303	2.2268
C2	1.4725		1.3326	2.5806	2.5806	2.1659	1.0872	2.1088	2.1109	3.4665	2.7543	3.4665	2.7543
C3	2.4884	1.3326		3.7667	3.7667	2.6964	2.0909	1.0809	1.0829	4.5071	3.9811	4.5071	3.9811
C4	1.5135	2.5806	3.7667		1.4983	2.2140	2.7979	4.6375	4.1344	1.0806	1.0812	2.2255	2.2215
C5	1.5135	2.5806	3.7667	1.4983		2.2140	2.7979	4.6375	4.1344	2.2255	2.2215	1.0806	1.0812
H6	1.0830	2.1659	2.6964	2.2140	2.2140		3.1021	3.7733	2.5161	2.4899	3.0956	2.4899	3.0956
H7	2.1786	1.0872	2.0909	2.7979	2.7979	3.1021		2.4272	3.0667	3.8207	2.5937	3.8207	2.5937
H8	3.4700	2.1088	1.0809	4.6375	4.6375	3.7733	2.4272		1.8457	5.4432	4.6682	5.4432	4.6682
H9	2.7562	2.1109	1.0829	4.1344	4.1344	2.5161	3.0667	1.8457		4.6769	4.5557	4.6769	4.5557
H10	2.2303	3.4665	4.5071	1.0806	2.2255	2.4899	3.8207	5.4432	4.6769		1.8199	2.5261	3.1083
H11	2.2268	2.7543	3.9811	1.0812	2.2215	3.0956	2.5937	4.6682	4.5557	1.8199		3.1083	2.5136
H12	2.2303	3.4665	4.5071	2.2255	1.0806	2.4899	3.8207	5.4432	4.6769	2.5261	3.1083		1.8199
H13	2.2268	2.7543	3.9811	2.2215	1.0812	3.0956	2.5937	4.6682	4.5557	3.1083	2.5136	1.8199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.944	C1	C2	H7	115.845
C1	C4	C5	60.330	C1	C4	H10	117.606
C1	C4	H11	117.255	C1	C5	C4	60.330
C1	C5	H12	117.606	C1	C5	H13	117.255
C2	C1	C4	119.586	C2	C1	C5	119.586
C2	C1	H6	115.038	C2	C3	H8	121.445
C2	C3	H9	121.482	C3	C2	H7	119.211
C4	C1	H6	116.030	C4	C5	H12	118.394
C4	C5	H13	118.000	C5	C1	H6	116.030
C5	C4	H10	118.394	C5	C4	H11	118.000
H8	C3	H9	117.072	H10	C4	H11	114.660
H12	C5	H13	114.660

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B2PLYP/TZVP

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	-0.018
2	C	-0.085
3	C	-0.259
4	C	-0.317
5	C	-0.317
6	H	0.148
7	H	0.099
8	H	0.098
9	H	0.103
10	H	0.139
11	H	0.134
12	H	0.139
13	H	0.134

	x	y	z	Total
	0.019	0.541	0.000	0.541
CHELPG
AIM
ESP

	x	y	z
x	7.681	1.045	0.000
y	1.045	11.372	0.000
z	0.000	0.000	6.941

<r²>	134.262
(<r²>)^1/2	11.587

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B2PLYP/TZVP

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)