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	hartrees
Energy at 0K	-195.014643
Energy at 298.15K	-195.022639
HF Energy	-195.014643
Nuclear repulsion energy	161.932887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3124	19.22
2	A'	3172	3120	16.78
3	A'	3094	3043	13.68
4	A'	3093	3042	3.27
5	A'	3084	3033	13.73
6	A'	3059	3009	12.16
7	A'	1676	1648	29.38
8	A'	1480	1455	0.92
9	A'	1440	1416	0.21
10	A'	1333	1311	1.14
11	A'	1288	1266	3.19
12	A'	1215	1195	4.01
13	A'	1204	1184	0.84
14	A'	1025	1008	1.80
15	A'	983	967	5.80
16	A'	958	943	36.97
17	A'	815	801	0.81
18	A'	753	740	0.15
19	A'	435	427	1.17
20	A'	260	256	1.17
21	A"	3158	3105	0.12
22	A"	3081	3030	21.49
23	A"	1444	1420	1.47
24	A"	1172	1152	0.66
25	A"	1095	1077	3.04
26	A"	1031	1014	6.73
27	A"	987	971	6.28
28	A"	888	874	2.98
29	A"	864	849	43.42
30	A"	811	797	5.85
31	A"	659	648	4.61
32	A"	300	295	1.02
33	A"	123	121	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.392	0.285	0.000
C2	0.255	-1.044	0.000
C3	-0.391	-2.223	0.000
C4	0.255	1.445	0.752
C5	0.255	1.445	-0.752
H6	-1.488	0.265	0.000
H7	1.355	-1.035	0.000
H8	0.149	-3.174	0.000
H9	-1.486	-2.278	0.000
H10	-0.408	2.139	1.278
H11	1.198	1.245	1.271
H12	-0.408	2.139	-1.278
H13	1.198	1.245	-1.271

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4776	2.5081	1.5261	1.5261	1.0965	2.1897	3.5014	2.7869	2.2517	2.2499	2.2517	2.2499
C2	1.4776		1.3447	2.6000	2.6000	2.1795	1.1007	2.1332	2.1338	3.4929	2.7823	3.4929	2.7823
C3	2.5081	1.3447		3.7998	3.7998	2.7193	2.1122	1.0939	1.0961	4.5452	4.0207	4.5452	4.0207
C4	1.5261	2.6000	3.7998		1.5037	2.2349	2.8158	4.6815	4.1782	1.0943	1.0949	2.2455	2.2405
C5	1.5261	2.6000	3.7998	1.5037		2.2349	2.8158	4.6815	4.1782	2.2455	2.2405	1.0943	1.0949
H6	1.0965	2.1795	2.7193	2.2349	2.2349		3.1266	3.8092	2.5432	2.5120	3.1286	2.5120	3.1286
H7	2.1897	1.1007	2.1122	2.8158	2.8158	3.1266		2.4558	3.1012	3.8493	2.6149	3.8493	2.6149
H8	3.5014	2.1332	1.0939	4.6815	4.6815	3.8092	2.4558		1.8645	5.4929	4.7163	5.4929	4.7163
H9	2.7869	2.1338	1.0961	4.1782	4.1782	2.5432	3.1012	1.8645		4.7225	4.6074	4.7225	4.6074
H10	2.2517	3.4929	4.5452	1.0943	2.2455	2.5120	3.8493	5.4929	4.7225		1.8380	2.5569	3.1425
H11	2.2499	2.7823	4.0207	1.0949	2.2405	3.1286	2.6149	4.7163	4.6074	1.8380		3.1425	2.5410
H12	2.2517	3.4929	4.5452	2.2455	1.0943	2.5120	3.8493	5.4929	4.7225	2.5569	3.1425		1.8380
H13	2.2499	2.7823	4.0207	2.2405	1.0949	3.1286	2.6149	4.7163	4.6074	3.1425	2.5410	1.8380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.356	C1	C2	H7	115.495
C1	C4	C5	60.485	C1	C4	H10	117.530
C1	C4	H11	117.332	C1	C5	C4	60.485
C1	C5	H12	117.530	C1	C5	H13	117.332
C2	C1	C4	119.892	C2	C1	C5	119.892
C2	C1	H6	114.902	C2	C3	H8	121.700
C2	C3	H9	121.579	C3	C2	H7	119.149
C4	C1	H6	115.926	C4	C5	H12	118.766
C4	C5	H13	118.276	C5	C1	H6	115.926
C5	C4	H10	118.766	C5	C4	H11	118.276
H8	C3	H9	116.722	H10	C4	H11	114.192
H12	C5	H13	114.192

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBEPBEultrafine/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	-0.150
2	C	-0.029
3	C	-0.382
4	C	-0.336
5	C	-0.336
6	H	0.151
7	H	0.124
8	H	0.145
9	H	0.142
10	H	0.168
11	H	0.168
12	H	0.168
13	H	0.168

	x	y	z	Total
	0.042	0.602	0.000	0.603
CHELPG
AIM
ESP

	x	y	z
x	7.114	0.804	0.000
y	0.804	10.821	0.000
z	0.000	0.000	5.459

<r²>	135.588
(<r²>)^1/2	11.644

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)