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	hartrees
Energy at 0K	-194.150616
Energy at 298.15K	-194.158824
HF Energy	-194.150616
Nuclear repulsion energy	162.551951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3138	11.21
2	A'	3246	3114	14.93
3	A'	3198	3068	5.00
4	A'	3174	3045	6.89
5	A'	3162	3034	4.02
6	A'	3138	3010	8.48
7	A'	1718	1648	27.38
8	A'	1524	1462	2.16
9	A'	1510	1449	0.35
10	A'	1373	1317	1.22
11	A'	1365	1310	1.01
12	A'	1261	1210	3.00
13	A'	1192	1144	2.14
14	A'	1078	1034	15.53
15	A'	1044	1002	5.01
16	A'	949	911	38.02
17	A'	830	797	1.91
18	A'	787	755	0.77
19	A'	458	439	1.74
20	A'	273	262	0.87
21	A"	3253	3121	0.03
22	A"	3169	3041	13.41
23	A"	1506	1444	5.83
24	A"	1211	1162	1.32
25	A"	1149	1102	2.23
26	A"	1107	1062	16.58
27	A"	1040	998	5.35
28	A"	953	914	53.41
29	A"	924	886	13.76
30	A"	824	791	14.49
31	A"	689	661	5.93
32	A"	321	308	2.04
33	A"	121	116	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.413	0.283	0.000
C2	0.253	-1.032	0.000
C3	-0.370	-2.212	0.000
C4	0.253	1.435	0.757
C5	0.253	1.435	-0.757
H6	-1.498	0.262	0.000
H7	1.344	-0.997	0.000
H8	0.182	-3.147	0.000
H9	-1.454	-2.284	0.000
H10	-0.399	2.136	1.267
H11	1.184	1.216	1.268
H12	-0.399	2.136	-1.267
H13	1.184	1.216	-1.268

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4735	2.4951	1.5312	1.5312	1.0857	2.1735	3.4809	2.7705	2.2448	2.2422	2.2448	2.2422
C2	1.4735		1.3341	2.5807	2.5807	2.1770	1.0915	2.1163	2.1174	3.4735	2.7433	3.4735	2.7433
C3	2.4951	1.3341		3.7766	3.7766	2.7190	2.1000	1.0855	1.0872	4.5287	3.9711	4.5287	3.9711
C4	1.5312	2.5807	3.7766		1.5149	2.2396	2.7717	4.6449	4.1621	1.0844	1.0846	2.2393	2.2399
C5	1.5312	2.5807	3.7766	1.5149		2.2396	2.7717	4.6449	4.1621	2.2393	2.2399	1.0844	1.0846
H6	1.0857	2.1770	2.7190	2.2396	2.2396		3.1084	3.8003	2.5466	2.5147	3.1164	2.5147	3.1164
H7	2.1735	1.0915	2.1000	2.7717	2.7717	3.1084		2.4433	3.0798	3.8029	2.5555	3.8029	2.5555
H8	3.4809	2.1163	1.0855	4.6449	4.6449	3.8003	2.4433		1.8497	5.4636	4.6523	5.4636	4.6523
H9	2.7705	2.1174	1.0872	4.1621	4.1621	2.5466	3.0798	1.8497		4.7176	4.5628	4.7176	4.5628
H10	2.2448	3.4735	4.5287	1.0844	2.2393	2.5147	3.8029	5.4636	4.7176		1.8317	2.5338	3.1272
H11	2.2422	2.7433	3.9711	1.0846	2.2399	3.1164	2.5555	4.6523	4.5628	1.8317		3.1272	2.5353
H12	2.2448	3.4735	4.5287	2.2393	1.0844	2.5147	3.8029	5.4636	4.7176	2.5338	3.1272		1.8317
H13	2.2422	2.7433	3.9711	2.2399	1.0846	3.1164	2.5555	4.6523	4.5628	3.1272	2.5353	1.8317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.344	C1	C2	H7	115.049
C1	C4	C5	60.350	C1	C4	H10	117.214
C1	C4	H11	116.974	C1	C5	C4	60.350
C1	C5	H12	117.214	C1	C5	H13	116.974
C2	C1	C4	118.375	C2	C1	C5	118.375
C2	C1	H6	115.744	C2	C3	H8	121.663
C2	C3	H9	121.628	C3	C2	H7	119.607
C4	C1	H6	116.678	C4	C5	H12	118.022
C4	C5	H13	118.062	C5	C1	H6	116.678
C5	C4	H10	118.022	C5	C4	H11	118.062
H8	C3	H9	116.709	H10	C4	H11	115.241
H12	C5	H13	115.241

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)

using model chemistry: B3PW91/3-21G*

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	-0.364
2	C	-0.135
3	C	-0.431
4	C	-0.409
5	C	-0.409
6	H	0.223
7	H	0.202
8	H	0.204
9	H	0.200
10	H	0.231
11	H	0.228
12	H	0.231
13	H	0.228

	x	y	z	Total
	0.045	0.528	0.000	0.530
CHELPG
AIM
ESP

	x	y	z
x	6.512	0.811	0.000
y	0.811	9.925	0.000
z	0.000	0.000	4.841

<r²>	134.297
(<r²>)^1/2	11.589

All results from a given calculation for C5H8 (Ethenylcyclopropane)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₅H₈ (Ethenylcyclopropane)