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	hartrees
Energy at 0K	-194.220307
Energy at 298.15K	-194.228505
HF Energy	-194.220307
Nuclear repulsion energy	162.289579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3135	14.72
2	A'	3235	3112	17.10
3	A'	3186	3065	6.08
4	A'	3166	3045	8.03
5	A'	3156	3036	4.69
6	A'	3130	3011	8.70
7	A'	1713	1648	25.03
8	A'	1531	1473	1.46
9	A'	1517	1459	0.35
10	A'	1376	1323	1.32
11	A'	1370	1318	1.13
12	A'	1259	1211	2.75
13	A'	1181	1136	2.19
14	A'	1080	1039	11.93
15	A'	1047	1008	3.98
16	A'	934	899	35.67
17	A'	827	795	1.96
18	A'	784	754	1.05
19	A'	457	439	1.82
20	A'	275	265	0.91
21	A"	3241	3118	0.04
22	A"	3161	3041	15.04
23	A"	1516	1458	4.15
24	A"	1215	1169	1.05
25	A"	1152	1108	1.77
26	A"	1109	1067	13.11
27	A"	1042	1002	5.29
28	A"	952	916	48.88
29	A"	920	885	9.38
30	A"	811	780	15.43
31	A"	686	659	4.08
32	A"	320	308	1.75
33	A"	121	117	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.411	0.282	0.000
C2	0.253	-1.037	0.000
C3	-0.372	-2.216	0.000
C4	0.253	1.440	0.759
C5	0.253	1.440	-0.759
H6	-1.495	0.261	0.000
H7	1.343	-1.005	0.000
H8	0.176	-3.152	0.000
H9	-1.456	-2.287	0.000
H10	-0.399	2.139	1.269
H11	1.185	1.225	1.269
H12	-0.399	2.139	-1.269
H13	1.185	1.225	-1.269

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4770	2.4984	1.5354	1.5354	1.0848	2.1755	3.4840	2.7735	2.2488	2.2458	2.2488	2.2458
C2	1.4770		1.3339	2.5910	2.5910	2.1773	1.0903	2.1162	2.1169	3.4817	2.7558	3.4817	2.7558
C3	2.4984	1.3339		3.7857	3.7857	2.7194	2.0988	1.0845	1.0863	4.5357	3.9836	4.5357	3.9836
C4	1.5354	2.5910	3.7857		1.5186	2.2414	2.7828	4.6550	4.1696	1.0834	1.0836	2.2425	2.2425
C5	1.5354	2.5910	3.7857	1.5186		2.2414	2.7828	4.6550	4.1696	2.2425	2.2425	1.0834	1.0836
H6	1.0848	2.1773	2.7194	2.2414	2.2414		3.1076	3.7998	2.5478	2.5176	3.1179	2.5176	3.1179
H7	2.1755	1.0903	2.0988	2.7828	2.7828	3.1076		2.4434	3.0780	3.8120	2.5707	3.8120	2.5707
H8	3.4840	2.1162	1.0845	4.6550	4.6550	3.7998	2.4434		1.8466	5.4711	4.6673	5.4711	4.6673
H9	2.7735	2.1169	1.0863	4.1696	4.1696	2.5478	3.0780	1.8466		4.7234	4.5730	4.7234	4.5730
H10	2.2488	3.4817	4.5357	1.0834	2.2425	2.5176	3.8120	5.4711	4.7234		1.8289	2.5386	3.1286
H11	2.2458	2.7558	3.9836	1.0836	2.2425	3.1179	2.5707	4.6673	4.5730	1.8289		3.1286	2.5382
H12	2.2488	3.4817	4.5357	2.2425	1.0834	2.5176	3.8120	5.4711	4.7234	2.5386	3.1286		1.8289
H13	2.2458	2.7558	3.9836	2.2425	1.0836	3.1179	2.5707	4.6673	4.5730	3.1286	2.5382	1.8289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.373	C1	C2	H7	115.028
C1	C4	C5	60.360	C1	C4	H10	117.300
C1	C4	H11	117.027	C1	C5	C4	60.360
C1	C5	H12	117.300	C1	C5	H13	117.027
C2	C1	C4	118.646	C2	C1	C5	118.646
C2	C1	H6	115.559	C2	C3	H8	121.759
C2	C3	H9	121.676	C3	C2	H7	119.599
C4	C1	H6	116.564	C4	C5	H12	118.080
C4	C5	H13	118.063	C5	C1	H6	116.564
C5	C4	H10	118.080	C5	C4	H11	118.063
H8	C3	H9	116.565	H10	C4	H11	115.119
H12	C5	H13	115.119

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B3LYP/3-21G*

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	-0.322
2	C	-0.109
3	C	-0.385
4	C	-0.363
5	C	-0.363
6	H	0.194
7	H	0.175
8	H	0.180
9	H	0.176
10	H	0.206
11	H	0.203
12	H	0.206
13	H	0.203

	x	y	z	Total
	0.044	0.511	0.000	0.513
CHELPG
AIM
ESP

	x	y	z
x	6.517	0.813	0.000
y	0.813	9.928	0.000
z	0.000	0.000	4.827

<r²>	134.934
(<r²>)^1/2	11.616

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)