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	hartrees
Energy at 0K	-195.014649
Energy at 298.15K	-195.022648
HF Energy	-195.014649
Nuclear repulsion energy	161.926966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3131	19.24
2	A'	3173	3128	16.72
3	A'	3094	3050	13.19
4	A'	3093	3049	3.72
5	A'	3085	3041	13.77
6	A'	3059	3016	12.26
7	A'	1676	1652	29.32
8	A'	1479	1458	0.90
9	A'	1440	1419	0.22
10	A'	1333	1314	1.12
11	A'	1287	1269	3.16
12	A'	1215	1198	4.19
13	A'	1204	1187	0.77
14	A'	1025	1010	1.74
15	A'	983	969	5.67
16	A'	958	945	37.07
17	A'	814	803	0.81
18	A'	753	742	0.14
19	A'	434	428	1.15
20	A'	261	257	1.17
21	A"	3158	3113	0.10
22	A"	3082	3038	21.52
23	A"	1443	1423	1.47
24	A"	1171	1155	0.66
25	A"	1096	1080	3.00
26	A"	1030	1016	6.87
27	A"	987	973	6.23
28	A"	889	876	3.07
29	A"	864	851	43.29
30	A"	811	799	5.84
31	A"	659	650	4.63
32	A"	300	296	1.03
33	A"	125	123	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.391	0.285	0.000
C2	0.255	-1.044	0.000
C3	-0.392	-2.223	0.000
C4	0.255	1.446	0.752
C5	0.255	1.446	-0.752
H6	-1.487	0.265	0.000
H7	1.355	-1.036	0.000
H8	0.148	-3.175	0.000
H9	-1.486	-2.277	0.000
H10	-0.409	2.138	1.278
H11	1.198	1.246	1.270
H12	-0.409	2.138	-1.278
H13	1.198	1.246	-1.270

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4777	2.5081	1.5260	1.5260	1.0965	2.1897	3.5014	2.7870	2.2516	2.2501	2.2516	2.2501
C2	1.4777		1.3446	2.6006	2.6006	2.1791	1.1006	2.1332	2.1339	3.4933	2.7837	3.4933	2.7837
C3	2.5081	1.3446		3.8002	3.8002	2.7186	2.1123	1.0940	1.0961	4.5451	4.0221	4.5451	4.0221
C4	1.5260	2.6006	3.8002		1.5037	2.2346	2.8168	4.6821	4.1783	1.0943	1.0949	2.2454	2.2404
C5	1.5260	2.6006	3.8002	1.5037		2.2346	2.8168	4.6821	4.1783	2.2454	2.2404	1.0943	1.0949
H6	1.0965	2.1791	2.7186	2.2346	2.2346		3.1262	3.8086	2.5425	2.5115	3.1286	2.5115	3.1286
H7	2.1897	1.1006	2.1123	2.8168	2.8168	3.1262		2.4559	3.1013	3.8501	2.6167	3.8501	2.6167
H8	3.5014	2.1332	1.0940	4.6821	4.6821	3.8086	2.4559		1.8645	5.4930	4.7180	5.4930	4.7180
H9	2.7870	2.1339	1.0961	4.1783	4.1783	2.5425	3.1013	1.8645		4.7220	4.6084	4.7220	4.6084
H10	2.2516	3.4933	4.5451	1.0943	2.2454	2.5115	3.8501	5.4930	4.7220		1.8379	2.5567	3.1424
H11	2.2501	2.7837	4.0221	1.0949	2.2404	3.1286	2.6167	4.7180	4.6084	1.8379		3.1424	2.5409
H12	2.2516	3.4933	4.5451	2.2454	1.0943	2.5115	3.8501	5.4930	4.7220	2.5567	3.1424		1.8379
H13	2.2501	2.7837	4.0221	2.2404	1.0949	3.1286	2.6167	4.7180	4.6084	3.1424	2.5409	1.8379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.351	C1	C2	H7	115.489
C1	C4	C5	60.484	C1	C4	H10	117.525
C1	C4	H11	117.353	C1	C5	C4	60.484
C1	C5	H12	117.525	C1	C5	H13	117.353
C2	C1	C4	119.942	C2	C1	C5	119.942
C2	C1	H6	114.863	C2	C3	H8	121.694
C2	C3	H9	121.586	C3	C2	H7	119.160
C4	C1	H6	115.907	C4	C5	H12	118.761
C4	C5	H13	118.273	C5	C1	H6	115.907
C5	C4	H10	118.761	C5	C4	H11	118.273
H8	C3	H9	116.720	H10	C4	H11	114.188
H12	C5	H13	114.188

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: PBEPBE/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	0.601	0.000	0.603
CHELPG
AIM
ESP

	x	y	z
x	7.115	0.806	0.000
y	0.806	10.822	0.000
z	0.000	0.000	5.459

<r²>	135.611
(<r²>)^1/2	11.645

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)