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	hartrees
Energy at 0K	-33.014544
Energy at 298.15K	-33.022616
HF Energy	-33.014544
Nuclear repulsion energy	87.860241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3107	38.05
2	A'	3202	3104	28.98
3	A'	3130	3034	18.13
4	A'	3118	3022	6.30
5	A'	3109	3014	25.98
6	A'	3100	3005	10.79
7	A'	1676	1624	34.26
8	A'	1506	1459	1.06
9	A'	1463	1418	0.33
10	A'	1345	1304	2.90
11	A'	1307	1267	3.31
12	A'	1226	1188	3.83
13	A'	1195	1159	1.94
14	A'	1039	1008	2.50
15	A'	1001	970	3.89
16	A'	939	910	44.03
17	A'	813	788	1.81
18	A'	758	734	0.58
19	A'	435	422	1.54
20	A'	266	258	1.33
21	A"	3186	3089	0.12
22	A"	3104	3009	37.53
23	A"	1469	1424	0.65
24	A"	1190	1153	0.87
25	A"	1121	1087	2.86
26	A"	1053	1021	7.14
27	A"	1011	980	11.10
28	A"	903	876	13.02
29	A"	898	871	46.06
30	A"	807	783	10.51
31	A"	669	649	5.20
32	A"	308	299	1.22
33	A"	120	117	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.398	0.289	0.000
C2	0.256	-1.050	0.000
C3	-0.391	-2.229	0.000
C4	0.256	1.449	0.758
C5	0.256	1.449	-0.758
H6	-1.488	0.268	0.000
H7	1.351	-1.045	0.000
H8	0.149	-3.174	0.000
H9	-1.481	-2.284	0.000
H10	-0.400	2.146	1.277
H11	1.195	1.247	1.273
H12	-0.400	2.146	-1.277
H13	1.195	1.247	-1.273

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4895	2.5173	1.5326	1.5326	1.0905	2.1991	3.5054	2.7909	2.2539	2.2526	2.2539	2.2526
C2	1.4895		1.3451	2.6112	2.6112	2.1857	1.0948	2.1269	2.1305	3.5032	2.7887	3.5032	2.7887
C3	2.5173	1.3451		3.8104	3.8104	2.7266	2.1064	1.0887	1.0907	4.5570	4.0271	4.5570	4.0271
C4	1.5326	2.6112	3.8104		1.5167	2.2389	2.8272	4.6859	4.1861	1.0886	1.0890	2.2492	2.2465
C5	1.5326	2.6112	3.8104	1.5167		2.2389	2.8272	4.6859	4.1861	2.2492	2.2465	1.0886	1.0890
H6	1.0905	2.1857	2.7266	2.2389	2.2389		3.1277	3.8110	2.5513	2.5183	3.1266	2.5183	3.1266
H7	2.1991	1.0948	2.1064	2.8272	2.8272	3.1277		2.4449	3.0907	3.8571	2.6266	3.8571	2.6266
H8	3.5054	2.1269	1.0887	4.6859	4.6859	3.8110	2.4449		1.8569	5.4982	4.7181	5.4982	4.7181
H9	2.7909	2.1305	1.0907	4.1861	4.1861	2.5513	3.0907	1.8569		4.7347	4.6092	4.7347	4.6092
H10	2.2539	3.5032	4.5570	1.0886	2.2492	2.5183	3.8571	5.4982	4.7347		1.8303	2.5543	3.1388
H11	2.2526	2.7887	4.0271	1.0890	2.2465	3.1266	2.6266	4.7181	4.6092	1.8303		3.1388	2.5456
H12	2.2539	3.5032	4.5570	2.2492	1.0886	2.5183	3.8571	5.4982	4.7347	2.5543	3.1388		1.8303
H13	2.2526	2.7887	4.0271	2.2465	1.0890	3.1266	2.6266	4.7181	4.6092	3.1388	2.5456	1.8303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.185	C1	C2	H7	115.789
C1	C4	C5	60.344	C1	C4	H10	117.594
C1	C4	H11	117.463	C1	C5	C4	60.344
C1	C5	H12	117.594	C1	C5	H13	117.463
C2	C1	C4	119.537	C2	C1	C5	119.537
C2	C1	H6	114.938	C2	C3	H8	121.477
C2	C3	H9	121.666	C3	C2	H7	119.026
C4	C1	H6	116.172	C4	C5	H12	118.461
C4	C5	H13	118.191	C5	C1	H6	116.172
C5	C4	H10	118.461	C5	C4	H11	118.191
H8	C3	H9	116.857	H10	C4	H11	114.378
H12	C5	H13	114.378

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B3LYP/CEP-121G*

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	0.097
2	C	-0.025
3	C	-0.538
4	C	-0.452
5	C	-0.452
6	H	0.199
7	H	0.156
8	H	0.151
9	H	0.160
10	H	0.174
11	H	0.178
12	H	0.174
13	H	0.178

	x	y	z	Total
	0.038	0.589	0.000	0.590
CHELPG
AIM
ESP

	x	y	z
x	7.771	1.061	0.000
y	1.061	11.711	0.000
z	0.000	0.000	6.599

<r²>	112.577
(<r²>)^1/2	10.610

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)