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	hartrees
Energy at 0K	-269.730829
Energy at 298.15K	-269.739488
HF Energy	-268.831454
Nuclear repulsion energy	229.683612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3258	3135
2	A'	3180	3059
3	A'	3173	3053
4	A'	3162	3042
5	A'	3051	2935
6	A'	1783	1715
7	A'	1535	1477
8	A'	1513	1455
9	A'	1452	1397
10	A'	1419	1365
11	A'	1246	1199
12	A'	1223	1176
13	A'	1130	1087
14	A'	1097	1056
15	A'	998	960
16	A'	941	905
17	A'	823	792
18	A'	765	736
19	A'	594	572
20	A'	375	361
21	A'	245	236
22	A"	3246	3123
23	A"	3159	3039
24	A"	3120	3002
25	A"	1517	1459
26	A"	1491	1435
27	A"	1234	1187
28	A"	1149	1105
29	A"	1115	1073
30	A"	1071	1031
31	A"	909	875
32	A"	853	820
33	A"	604	581
34	A"	264	254
35	A"	137	132
36	A"	73	70

Atom	x (Å)	y (Å)	z (Å)
O1	-1.484	-0.547	0.000
C2	-0.273	-0.759	0.000
C3	0.297	-2.164	0.000
C4	0.707	0.371	0.000
C5	0.297	1.631	0.747
C6	0.297	1.631	-0.747
H7	-0.520	-2.892	0.000
H8	0.931	-2.313	-0.886
H9	0.931	-2.313	0.886
H10	1.765	0.106	0.000
H11	-0.668	1.587	1.249
H12	1.079	2.177	1.273
H13	-0.668	1.587	-1.249
H14	1.079	2.177	-1.273

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2295	2.4057	2.3759	2.9118	2.9118	2.5352	3.1203	3.1203	3.3140	2.6038	3.9511	2.6038	3.9511
C2	1.2295		1.5160	1.4959	2.5688	2.5688	2.1468	2.1562	2.1562	2.2139	2.6867	3.4740	2.6867	3.4740
C3	2.4057	1.5160		2.5674	3.8682	3.8682	1.0944	1.0994	1.0994	2.7026	4.0690	4.5905	4.0690	4.5905
C4	2.3759	1.4959	2.5674		1.5218	1.5218	3.4856	2.8350	2.8350	1.0903	2.2200	2.2408	2.2200	2.2408
C5	2.9118	2.5688	3.8682	1.5218		1.4940	4.6568	4.3160	3.9976	2.2451	1.0884	1.0887	2.2171	2.2336
C6	2.9118	2.5688	3.8682	1.5218	1.4940		4.6568	3.9976	4.3160	2.2451	2.2171	2.2336	1.0884	1.0887
H7	2.5352	2.1468	1.0944	3.4856	4.6568	4.6568		1.7958	1.7958	3.7689	4.6517	5.4651	4.6517	5.4651
H8	3.1203	2.1562	1.0994	2.8350	4.3160	3.9976	1.7958		1.7719	2.7074	4.7244	4.9841	4.2303	4.5089
H9	3.1203	2.1562	1.0994	2.8350	3.9976	4.3160	1.7958	1.7719		2.7074	4.2303	4.5089	4.7244	4.9841
H10	3.3140	2.2139	2.7026	1.0903	2.2451	2.2451	3.7689	2.7074	2.7074		3.1097	2.5261	3.1097	2.5261
H11	2.6038	2.6867	4.0690	2.2200	1.0884	2.2171	4.6517	4.7244	4.2303	3.1097		1.8437	2.4974	3.1238
H12	3.9511	3.4740	4.5905	2.2408	1.0887	2.2336	5.4651	4.9841	4.5089	2.5261	1.8437		3.1238	2.5461
H13	2.6038	2.6867	4.0690	2.2200	2.2171	1.0884	4.6517	4.2303	4.7244	3.1097	2.4974	3.1238		1.8437
H14	3.9511	3.4740	4.5905	2.2408	2.2336	1.0887	5.4651	4.5089	4.9841	2.5261	3.1238	2.5461	1.8437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.031	O1	C2	C4	121.019
C2	C3	H7	109.593	C2	C3	H8	110.036
C2	C3	H9	110.036	C2	C4	C5	116.694
C2	C4	C6	116.694	C2	C4	H10	116.879
C3	C2	C4	116.951	C4	C5	C6	60.604
C4	C5	H11	115.531	C4	C5	H12	117.302
C4	C6	C5	60.604	C4	C6	H13	115.531
C4	C6	H14	117.302	C5	C4	C6	58.793
C5	C4	H10	117.566	C5	C6	H13	117.449
C5	C6	H14	118.894	C6	C4	H10	117.566
C6	C5	H11	117.449	C6	C5	H12	118.894
H7	C3	H8	109.886	H7	C3	H9	109.886
H8	C3	H9	107.376	H11	C5	H12	115.750
H13	C6	H14	115.750

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

using model chemistry: CCSD(T)/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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All results from a given calculation for C5H8O (Methyl cyclopropyl ketone)

using model chemistry: CCSD(T)/6-31G*

States and conformations

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