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	hartrees
Energy at 0K	-270.642284
Energy at 298.15K	-270.650886
HF Energy	-270.642284
Nuclear repulsion energy	230.240876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3115	5.20
2	A'	3167	3051	9.02
3	A'	3144	3029	10.89
4	A'	3136	3022	11.04
5	A'	3030	2919	3.05
6	A'	1764	1699	147.89
7	A'	1495	1440	9.36
8	A'	1469	1416	14.97
9	A'	1412	1360	102.79
10	A'	1385	1334	13.99
11	A'	1223	1178	18.18
12	A'	1190	1146	79.76
13	A'	1115	1074	15.91
14	A'	1062	1023	9.98
15	A'	966	931	57.59
16	A'	910	877	24.09
17	A'	815	785	2.74
18	A'	748	721	0.32
19	A'	595	573	8.88
20	A'	377	363	4.29
21	A'	240	231	4.40
22	A"	3219	3101	0.37
23	A"	3136	3021	15.41
24	A"	3084	2971	8.71
25	A"	1479	1425	10.43
26	A"	1463	1410	4.42
27	A"	1215	1171	0.33
28	A"	1126	1085	1.69
29	A"	1101	1060	3.04
30	A"	1053	1014	4.12
31	A"	875	843	0.36
32	A"	825	795	5.41
33	A"	604	582	1.83
34	A"	255	246	0.39
35	A"	127	122	0.02
36	A"	67	64	2.06

Atom	x (Å)	y (Å)	z (Å)
O1	-1.486	-0.571	0.000
C2	-0.285	-0.760	0.000
C3	0.303	-2.154	0.000
C4	0.689	0.370	0.000
C5	0.303	1.640	0.743
C6	0.303	1.640	-0.743
H7	-0.492	-2.896	0.000
H8	0.939	-2.295	-0.879
H9	0.939	-2.295	0.879
H10	1.737	0.098	0.000
H11	-0.657	1.617	1.241
H12	1.095	2.159	1.267
H13	-0.657	1.617	-1.241
H14	1.095	2.159	-1.267

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2155	2.3888	2.3692	2.9397	2.9397	2.5279	3.1020	3.1020	3.2910	2.6488	3.9645	2.6488	3.9645
C2	1.2155		1.5134	1.4913	2.5801	2.5801	2.1461	2.1508	2.1508	2.1959	2.7071	3.4681	2.7071	3.4681
C3	2.3888	1.5134		2.5533	3.8662	3.8662	1.0879	1.0938	1.0938	2.6696	4.0847	4.5644	4.0847	4.5644
C4	2.3692	1.4913	2.5533		1.5209	1.5209	3.4728	2.8168	2.8168	1.0827	2.2148	2.2296	2.2148	2.2296
C5	2.9397	2.5801	3.8662	1.5209		1.4855	4.6647	4.3028	3.9879	2.2323	1.0819	1.0819	2.2040	2.2217
C6	2.9397	2.5801	3.8662	1.5209	1.4855		4.6647	3.9879	4.3028	2.2323	2.2040	2.2217	1.0819	1.0819
H7	2.5279	2.1461	1.0879	3.4728	4.6647	4.6647		1.7844	1.7844	3.7326	4.6834	5.4475	4.6834	5.4475
H8	3.1020	2.1508	1.0938	2.8168	4.3028	3.9879	1.7844		1.7577	2.6707	4.7267	4.9459	4.2401	4.4729
H9	3.1020	2.1508	1.0938	2.8168	3.9879	4.3028	1.7844	1.7577		2.6707	4.2401	4.4729	4.7267	4.9459
H10	3.2910	2.1959	2.6696	1.0827	2.2323	2.2323	3.7326	2.6707	2.6707		3.0944	2.5029	3.0944	2.5029
H11	2.6488	2.7071	4.0847	2.2148	1.0819	2.2040	4.6834	4.7267	4.2401	3.0944		1.8334	2.4822	3.1069
H12	3.9645	3.4681	4.5644	2.2296	1.0819	2.2217	5.4475	4.9459	4.4729	2.5029	1.8334		3.1069	2.5347
H13	2.6488	2.7071	4.0847	2.2148	2.2040	1.0819	4.6834	4.2401	4.7267	3.0944	2.4822	3.1069		1.8334
H14	3.9645	3.4681	4.5644	2.2296	2.2217	1.0819	5.4475	4.4729	4.9459	2.5029	3.1069	2.5347	1.8334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.800	O1	C2	C4	121.824
C2	C3	H7	110.106	C2	C3	H8	110.131
C2	C3	H9	110.131	C2	C4	C5	117.859
C2	C4	C6	117.859	C2	C4	H10	116.207
C3	C2	C4	116.376	C4	C5	C6	60.767
C4	C5	H11	115.596	C4	C5	H12	116.870
C4	C6	C5	60.767	C4	C6	H13	115.596
C4	C6	H14	116.870	C5	C4	C6	58.466
C5	C4	H10	117.055	C5	C6	H13	117.428
C5	C6	H14	119.004	C6	C4	H10	117.055
C6	C5	H11	117.428	C6	C5	H12	119.004
H7	C3	H8	109.744	H7	C3	H9	109.744
H8	C3	H9	106.932	H11	C5	H12	115.837
H13	C6	H14	115.837

All results from a given calculation for C₅H₈O (Methyl cyclopropyl ketone)

using model chemistry: B3LYPultrafine/TZVP

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	O	-0.305
2	C	0.212
3	C	-0.416
4	C	-0.102
5	C	-0.305
6	C	-0.305
7	H	0.150
8	H	0.135
9	H	0.135
10	H	0.168
11	H	0.167
12	H	0.149
13	H	0.167
14	H	0.149

	x	y	z	Total
	2.980	0.070	0.000	2.981
CHELPG
AIM
ESP

	x	y	z
x	8.615	0.154	0.000
y	0.154	10.430	0.000
z	0.000	0.000	7.563

<r²>	169.055
(<r²>)^1/2	13.002

All results from a given calculation for C5H8O (Methyl cyclopropyl ketone)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₅H₈O (Methyl cyclopropyl ketone)