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	hartrees
Energy at 0K	-195.025702
Energy at 298.15K	-195.033700
HF Energy	-195.025702
Nuclear repulsion energy	161.691481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3153	13.72
2	A'	3164	3145	12.62
3	A'	3084	3066	10.92
4	A'	3074	3056	2.96
5	A'	3065	3047	11.05
6	A'	3052	3035	10.05
7	A'	1664	1654	33.36
8	A'	1435	1426	0.97
9	A'	1397	1388	0.05
10	A'	1305	1297	1.16
11	A'	1261	1254	2.90
12	A'	1196	1189	4.53
13	A'	1189	1182	0.90
14	A'	1002	996	1.65
15	A'	965	959	3.50
16	A'	951	946	38.75
17	A'	806	802	0.91
18	A'	741	737	0.18
19	A'	435	432	1.14
20	A'	262	260	1.20
21	A"	3149	3131	0.12
22	A"	3061	3043	17.34
23	A"	1384	1376	1.78
24	A"	1144	1137	0.68
25	A"	1074	1067	2.66
26	A"	1010	1004	5.48
27	A"	979	973	5.58
28	A"	879	874	1.73
29	A"	866	861	37.43
30	A"	801	796	4.37
31	A"	656	652	4.69
32	A"	301	299	0.81
33	A"	121	121	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.394	0.286	0.000
C2	0.254	-1.042	0.000
C3	-0.388	-2.225	0.000
C4	0.254	1.446	0.753
C5	0.254	1.446	-0.753
H6	-1.495	0.265	0.000
H7	1.360	-1.032	0.000
H8	0.163	-3.176	0.000
H9	-1.489	-2.281	0.000
H10	-0.413	2.143	1.280
H11	1.202	1.240	1.273
H12	-0.413	2.143	-1.280
H13	1.202	1.240	-1.273

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4776	2.5111	1.5272	1.5272	1.1016	2.1944	3.5067	2.7904	2.2554	2.2534	2.2554	2.2534
C2	1.4776		1.3466	2.5990	2.5990	2.1837	1.1061	2.1364	2.1386	3.4965	2.7795	3.4965	2.7795
C3	2.5111	1.3466		3.8021	3.8021	2.7249	2.1169	1.0994	1.1019	4.5518	4.0197	4.5518	4.0197
C4	1.5272	2.5990	3.8021		1.5056	2.2412	2.8161	4.6838	4.1823	1.0996	1.1004	2.2502	2.2456
C5	1.5272	2.5990	3.8021	1.5056		2.2412	2.8161	4.6838	4.1823	2.2502	2.2456	1.0996	1.1004
H6	1.1016	2.1837	2.7249	2.2412	2.2412		3.1365	3.8198	2.5454	2.5175	3.1381	2.5175	3.1381
H7	2.1944	1.1061	2.1169	2.8161	2.8161	3.1365		2.4557	3.1108	3.8554	2.6093	3.8554	2.6093
H8	3.5067	2.1364	1.0994	4.6838	4.6838	3.8198	2.4557		1.8791	5.5012	4.7122	5.5012	4.7122
H9	2.7904	2.1386	1.1019	4.1823	4.1823	2.5454	3.1108	1.8791		4.7291	4.6107	4.7291	4.6107
H10	2.2554	3.4965	4.5518	1.0996	2.2502	2.5175	3.8554	5.5012	4.7291		1.8502	2.5599	3.1525
H11	2.2534	2.7795	4.0197	1.1004	2.2456	3.1381	2.6093	4.7122	4.6107	1.8502		3.1525	2.5451
H12	2.2554	3.4965	4.5518	2.2502	1.0996	2.5175	3.8554	5.5012	4.7291	2.5599	3.1525		1.8502
H13	2.2534	2.7795	4.0197	2.2456	1.1004	3.1381	2.6093	4.7122	4.6107	3.1525	2.5451	1.8502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.470	C1	C2	H7	115.527
C1	C4	C5	60.466	C1	C4	H10	117.402
C1	C4	H11	117.172	C1	C5	C4	60.466
C1	C5	H12	117.402	C1	C5	H13	117.172
C2	C1	C4	119.749	C2	C1	C5	119.749
C2	C1	H6	114.920	C2	C3	H8	121.390
C2	C3	H9	121.393	C3	C2	H7	119.003
C4	C1	H6	116.045	C4	C5	H12	118.648
C4	C5	H13	118.187	C5	C1	H6	116.045
C5	C4	H10	118.648	C5	C4	H11	118.187
H8	C3	H9	117.217	H10	C4	H11	114.497
H12	C5	H13	114.497

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.082
2	C	-0.006
3	C	-0.013
4	C	-0.021
5	C	-0.021
6	H	-0.014
7	H	-0.021
8	H	0.022
9	H	0.014
10	H	0.037
11	H	0.034
12	H	0.037
13	H	0.034

	x	y	z	Total
	0.023	0.613	0.000	0.614
CHELPG
AIM
ESP

	x	y	z
x	7.601	0.863	0.000
y	0.863	11.450	0.000
z	0.000	0.000	5.976

<r²>	136.121
(<r²>)^1/2	11.667

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)