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	hartrees
Energy at 0K	-194.173080
Energy at 298.15K	-194.181319
HF Energy	-194.173080
Nuclear repulsion energy	162.842391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3124	9.94
2	A'	3266	3101	13.77
3	A'	3217	3055	4.61
4	A'	3193	3032	6.34
5	A'	3181	3021	3.67
6	A'	3157	2997	8.02
7	A'	1732	1645	27.54
8	A'	1533	1456	2.42
9	A'	1519	1442	0.32
10	A'	1381	1311	1.14
11	A'	1372	1303	1.07
12	A'	1270	1206	2.95
13	A'	1201	1141	2.26
14	A'	1087	1033	15.50
15	A'	1050	997	5.18
16	A'	958	910	39.00
17	A'	836	794	1.96
18	A'	793	753	0.76
19	A'	461	438	1.73
20	A'	275	261	0.86
21	A"	3273	3108	0.03
22	A"	3188	3027	12.44
23	A"	1513	1437	6.16
24	A"	1218	1157	1.35
25	A"	1157	1099	1.90
26	A"	1117	1061	16.99
27	A"	1048	996	4.90
28	A"	964	915	55.29
29	A"	933	886	14.57
30	A"	833	791	14.38
31	A"	695	660	6.21
32	A"	324	307	2.07
33	A"	120	114	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.413	0.283	0.000
C2	0.253	-1.029	0.000
C3	-0.368	-2.207	0.000
C4	0.253	1.432	0.756
C5	0.253	1.432	-0.756
H6	-1.497	0.262	0.000
H7	1.342	-0.993	0.000
H8	0.183	-3.141	0.000
H9	-1.452	-2.280	0.000
H10	-0.397	2.133	1.265
H11	1.182	1.210	1.266
H12	-0.397	2.133	-1.265
H13	1.182	1.210	-1.266

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4716	2.4911	1.5280	1.5280	1.0841	2.1704	3.4756	2.7651	2.2409	2.2378	2.2409	2.2378
C2	1.4716		1.3319	2.5745	2.5745	2.1745	1.0899	2.1129	2.1137	3.4672	2.7352	3.4672	2.7352
C3	2.4911	1.3319		3.7685	3.7685	2.7152	2.0973	1.0839	1.0856	4.5212	3.9608	4.5212	3.9608
C4	1.5280	2.5745	3.7685		1.5126	2.2367	2.7641	4.6353	4.1534	1.0828	1.0831	2.2357	2.2366
C5	1.5280	2.5745	3.7685	1.5126		2.2367	2.7641	4.6353	4.1534	2.2357	2.2366	1.0828	1.0831
H6	1.0841	2.1745	2.7152	2.2367	2.2367		3.1043	3.7948	2.5418	2.5123	3.1116	2.5123	3.1116
H7	2.1704	1.0899	2.0973	2.7641	2.7641	3.1043		2.4403	3.0753	3.7946	2.5463	3.7946	2.5463
H8	3.4756	2.1129	1.0839	4.6353	4.6353	3.7948	2.4403		1.8473	5.4544	4.6405	5.4544	4.6405
H9	2.7651	2.1137	1.0856	4.1534	4.1534	2.5418	3.0753	1.8473		4.7099	4.5518	4.7099	4.5518
H10	2.2409	3.4672	4.5212	1.0828	2.2357	2.5123	3.7946	5.4544	4.7099		1.8293	2.5293	3.1224
H11	2.2378	2.7352	3.9608	1.0831	2.2366	3.1116	2.5463	4.6405	4.5518	1.8293		3.1224	2.5315
H12	2.2409	3.4672	4.5212	2.2357	1.0828	2.5123	3.7946	5.4544	4.7099	2.5293	3.1224		1.8293
H13	2.2378	2.7352	3.9608	2.2366	1.0831	3.1116	2.5463	4.6405	4.5518	3.1224	2.5315	1.8293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.311	C1	C2	H7	115.028
C1	C4	C5	60.332	C1	C4	H10	117.240
C1	C4	H11	116.951	C1	C5	C4	60.332
C1	C5	H12	117.240	C1	C5	H13	116.951
C2	C1	C4	118.236	C2	C1	C5	118.236
C2	C1	H6	115.774	C2	C3	H8	121.661
C2	C3	H9	121.594	C3	C2	H7	119.662
C4	C1	H6	116.782	C4	C5	H12	117.999
C4	C5	H13	118.059	C5	C1	H6	116.782
C5	C4	H10	117.999	C5	C4	H11	118.059
H8	C3	H9	116.745	H10	C4	H11	115.263
H12	C5	H13	115.263

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: mPW1PW91/3-21G*

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	-0.374
2	C	-0.139
3	C	-0.437
4	C	-0.416
5	C	-0.416
6	H	0.228
7	H	0.207
8	H	0.208
9	H	0.204
10	H	0.235
11	H	0.232
12	H	0.235
13	H	0.232

	x	y	z	Total
	0.045	0.519	0.000	0.521
CHELPG
AIM
ESP

	x	y	z
x	6.465	0.821	0.000
y	0.821	9.843	0.000
z	0.000	0.000	4.818

<r²>	133.836
(<r²>)^1/2	11.569

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)