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	hartrees
Energy at 0K	-194.919732
Energy at 298.15K	-194.927984
HF Energy	-194.768813
Nuclear repulsion energy	161.896416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3274	28.75
2	A'	3268	3268	21.41
3	A'	3190	3190	8.68
4	A'	3181	3181	7.42
5	A'	3180	3180	12.93
6	A'	3148	3148	13.30
7	A'	1716	1716	22.10
8	A'	1554	1554	1.13
9	A'	1522	1522	0.27
10	A'	1398	1398	1.00
11	A'	1366	1366	2.33
12	A'	1273	1273	3.28
13	A'	1234	1234	0.96
14	A'	1124	1124	5.33
15	A'	1048	1048	4.13
16	A'	973	973	38.14
17	A'	848	848	1.79
18	A'	796	796	0.99
19	A'	456	456	1.46
20	A'	277	277	1.02
21	A"	3258	3258	0.12
22	A"	3175	3175	19.48
23	A"	1535	1535	2.38
24	A"	1242	1242	0.77
25	A"	1178	1178	0.59
26	A"	1144	1144	9.34
27	A"	1040	1040	9.68
28	A"	956	956	20.40
29	A"	945	945	36.60
30	A"	840	840	15.22
31	A"	687	687	3.24
32	A"	319	319	1.41
33	A"	117	117	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.388	0.284	0.000
C2	0.257	-1.050	0.000
C3	-0.401	-2.223	0.000
C4	0.257	1.448	0.757
C5	0.257	1.448	-0.757
H6	-1.474	0.259	0.000
H7	1.349	-1.050	0.000
H8	0.122	-3.173	0.000
H9	-1.487	-2.267	0.000
H10	-0.396	2.139	1.278
H11	1.193	1.255	1.271
H12	-0.396	2.139	-1.278
H13	1.193	1.255	-1.271

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4820	2.5068	1.5307	1.5307	1.0868	2.1898	3.4943	2.7782	2.2528	2.2484	2.2528	2.2484
C2	1.4820		1.3445	2.6104	2.6104	2.1706	1.0914	2.1269	2.1267	3.4975	2.7938	3.4975	2.7938
C3	2.5068	1.3445		3.8052	3.8052	2.7037	2.1060	1.0846	1.0867	4.5452	4.0310	4.5452	4.0310
C4	1.5307	2.6104	3.8052		1.5136	2.2323	2.8296	4.6844	4.1735	1.0842	1.0849	2.2463	2.2418
C5	1.5307	2.6104	3.8052	1.5136		2.2323	2.8296	4.6844	4.1735	2.2463	2.2418	1.0842	1.0849
H6	1.0868	2.1706	2.7037	2.2323	2.2323		3.1116	3.7849	2.5265	2.5163	3.1174	2.5163	3.1174
H7	2.1898	1.0914	2.1060	2.8296	2.8296	3.1116		2.4514	3.0855	3.8535	2.6373	3.8535	2.6373
H8	3.4943	2.1269	1.0846	4.6844	4.6844	3.7849	2.4514		1.8461	5.4881	4.7295	5.4881	4.7295
H9	2.7782	2.1267	1.0867	4.1735	4.1735	2.5265	3.0855	1.8461		4.7161	4.6045	4.7161	4.6045
H10	2.2528	3.4975	4.5452	1.0842	2.2463	2.5163	3.8535	5.4881	4.7161		1.8176	2.5569	3.1313
H11	2.2484	2.7938	4.0310	1.0849	2.2418	3.1174	2.6373	4.7295	4.6045	1.8176		3.1313	2.5427
H12	2.2528	3.4975	4.5452	2.2463	1.0842	2.5163	3.8535	5.4881	4.7161	2.5569	3.1313		1.8176
H13	2.2484	2.7938	4.0310	2.2418	1.0849	3.1174	2.6373	4.7295	4.6045	3.1313	2.5427	1.8176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.905	C1	C2	H7	115.795
C1	C4	C5	60.368	C1	C4	H10	117.970
C1	C4	H11	117.532	C1	C5	C4	60.368
C1	C5	H12	117.970	C1	C5	H13	117.532
C2	C1	C4	120.098	C2	C1	C5	120.098
C2	C1	H6	114.465	C2	C3	H8	121.866
C2	C3	H9	121.669	C3	C2	H7	119.300
C4	C1	H6	116.011	C4	C5	H12	118.757
C4	C5	H13	118.311	C5	C1	H6	116.011
C5	C4	H10	118.757	C5	C4	H11	118.311
H8	C3	H9	116.465	H10	C4	H11	113.846
H12	C5	H13	113.846

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B2PLYP/6-31G

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	-0.203
2	C	-0.014
3	C	-0.323
4	C	-0.288
5	C	-0.288
6	H	0.143
7	H	0.120
8	H	0.126
9	H	0.124
10	H	0.152
11	H	0.151
12	H	0.152
13	H	0.151

	x	y	z	Total
	0.046	0.467	0.000	0.469
CHELPG
AIM
ESP

	x	y	z
x	6.868	0.873	0.000
y	0.873	10.099	0.000
z	0.000	0.000	5.162

<r²>	136.179
(<r²>)^1/2	11.670

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)