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	hartrees
Energy at 0K	-195.090652
Energy at 298.15K	-195.098832
HF Energy	-194.865380
Nuclear repulsion energy	162.868728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3248	39.62
2	A'	3247	3247	8.33
3	A'	3172	3172	12.77
4	A'	3160	3160	3.99
5	A'	3156	3156	18.61
6	A'	3142	3142	10.47
7	A'	1708	1708	27.12
8	A'	1534	1534	1.66
9	A'	1488	1488	0.36
10	A'	1374	1374	0.85
11	A'	1335	1335	2.95
12	A'	1252	1252	3.33
13	A'	1231	1231	1.90
14	A'	1066	1066	3.40
15	A'	1023	1023	4.16
16	A'	971	971	41.07
17	A'	836	836	1.45
18	A'	781	781	0.44
19	A'	448	448	1.39
20	A'	272	272	1.18
21	A"	3233	3233	0.12
22	A"	3150	3150	25.29
23	A"	1496	1496	2.55
24	A"	1218	1218	0.84
25	A"	1142	1142	2.75
26	A"	1080	1080	6.47
27	A"	1020	1020	12.09
28	A"	925	925	3.41
29	A"	902	902	52.26
30	A"	836	836	9.14
31	A"	680	680	6.04
32	A"	315	315	1.43
33	A"	122	122	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.391	0.286	0.000
C2	0.255	-1.041	0.000
C3	-0.392	-2.209	0.000
C4	0.255	1.437	0.751
C5	0.255	1.437	-0.751
H6	-1.476	0.270	0.000
H7	1.344	-1.040	0.000
H8	0.141	-3.152	0.000
H9	-1.476	-2.260	0.000
H10	-0.398	2.128	1.268
H11	1.189	1.236	1.262
H12	-0.398	2.128	-1.268
H13	1.189	1.236	-1.262

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4759	2.4955	1.5177	1.5177	1.0854	2.1836	3.4792	2.7676	2.2362	2.2336	2.2362	2.2336
C2	1.4759		1.3354	2.5888	2.5888	2.1711	1.0895	2.1142	2.1168	3.4755	2.7659	3.4755	2.7659
C3	2.4955	1.3354		3.7781	3.7781	2.7056	2.0937	1.0832	1.0851	4.5191	3.9953	4.5191	3.9953
C4	1.5177	2.5888	3.7781		1.5013	2.2181	2.8075	4.6511	4.1498	1.0829	1.0834	2.2314	2.2277
C5	1.5177	2.5888	3.7781	1.5013		2.2181	2.8075	4.6511	4.1498	2.2314	2.2277	1.0829	1.0834
H6	1.0854	2.1711	2.7056	2.2181	2.2181		3.1094	3.7847	2.5294	2.4945	3.1027	2.4945	3.1027
H7	2.1836	1.0895	2.0937	2.8075	2.8075	3.1094		2.4313	3.0730	3.8315	2.6068	3.8315	2.6068
H8	3.4792	2.1142	1.0832	4.6511	4.6511	3.7847	2.4313		1.8470	5.4573	4.6848	5.4573	4.6848
H9	2.7676	2.1168	1.0851	4.1498	4.1498	2.5294	3.0730	1.8470		4.6928	4.5732	4.6928	4.5732
H10	2.2362	3.4755	4.5191	1.0829	2.2314	2.4945	3.8315	5.4573	4.6928		1.8208	2.5356	3.1168
H11	2.2336	2.7659	3.9953	1.0834	2.2277	3.1027	2.6068	4.6848	4.5732	1.8208		3.1168	2.5236
H12	2.2362	3.4755	4.5191	2.2314	1.0829	2.4945	3.8315	5.4573	4.6928	2.5356	3.1168		1.8208
H13	2.2336	2.7659	3.9953	2.2277	1.0834	3.1027	2.6068	4.6848	4.5732	3.1168	2.5236	1.8208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.086	C1	C2	H7	115.860
C1	C4	C5	60.356	C1	C4	H10	117.636
C1	C4	H11	117.372	C1	C5	C4	60.356
C1	C5	H12	117.636	C1	C5	H13	117.372
C2	C1	C4	119.712	C2	C1	C5	119.712
C2	C1	H6	115.066	C2	C3	H8	121.538
C2	C3	H9	121.639	C3	C2	H7	119.054
C4	C1	H6	115.895	C4	C5	H12	118.527
C4	C5	H13	118.151	C5	C1	H6	115.895
C5	C4	H10	118.527	C5	C4	H11	118.151
H8	C3	H9	116.823	H10	C4	H11	114.385
H12	C5	H13	114.385

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.252
2	C	-0.138
3	C	-0.444
4	C	-0.428
5	C	-0.428
6	H	0.210
7	H	0.183
8	H	0.205
9	H	0.200
10	H	0.225
11	H	0.222
12	H	0.225
13	H	0.222

	x	y	z	Total
	0.023	0.498	0.000	0.498
CHELPG
AIM
ESP

	x	y	z
x	7.292	0.945	0.000
y	0.945	10.822	0.000
z	0.000	0.000	6.048

<r²>	134.797
(<r²>)^1/2	11.610

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)