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	hartrees
Energy at 0K	-269.693439
Energy at 298.15K	-269.702181
HF Energy	-268.832862
Nuclear repulsion energy	230.243397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3109	6.55
2	A'	3210	3038	8.44
3	A'	3200	3029	7.68
4	A'	3190	3019	8.27
5	A'	3078	2913	3.00
6	A'	1859	1760	98.80
7	A'	1557	1473	12.82
8	A'	1523	1442	10.87
9	A'	1475	1396	101.39
10	A'	1436	1359	7.27
11	A'	1265	1197	8.01
12	A'	1239	1173	75.51
13	A'	1146	1085	12.08
14	A'	1115	1055	10.02
15	A'	1013	959	33.37
16	A'	959	908	13.00
17	A'	833	789	1.27
18	A'	776	735	0.12
19	A'	606	574	14.33
20	A'	381	360	3.89
21	A'	249	235	4.42
22	A"	3273	3098	0.42
23	A"	3186	3015	11.43
24	A"	3149	2980	8.55
25	A"	1527	1445	10.06
26	A"	1506	1425	3.15
27	A"	1246	1179	0.19
28	A"	1165	1103	2.26
29	A"	1134	1074	2.13
30	A"	1089	1031	3.44
31	A"	933	883	0.48
32	A"	869	822	5.48
33	A"	615	582	2.04
34	A"	269	255	0.47
35	A"	145	138	0.02
36	A"	70	66	1.78

Atom	x (Å)	y (Å)	z (Å)
O1	-1.480	-0.553	0.000
C2	-0.277	-0.759	0.000
C3	0.298	-2.158	0.000
C4	0.700	0.373	0.000
C5	0.298	1.630	0.745
C6	0.298	1.630	-0.745
H7	-0.514	-2.889	0.000
H8	0.931	-2.305	-0.884
H9	0.931	-2.305	0.884
H10	1.754	0.105	0.000
H11	-0.665	1.595	1.247
H12	1.080	2.172	1.271
H13	-0.665	1.595	-1.247
H14	1.080	2.172	-1.271

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2203	2.3952	2.3681	2.9125	2.9125	2.5278	3.1087	3.1087	3.3006	2.6145	3.9490	2.6145	3.9490
C2	1.2203		1.5130	1.4948	2.5676	2.5676	2.1436	2.1524	2.1524	2.2075	2.6922	3.4705	2.6922	3.4705
C3	2.3952	1.5130		2.5627	3.8608	3.8608	1.0926	1.0975	1.0975	2.6914	4.0709	4.5798	4.0709	4.5798
C4	2.3681	1.4948	2.5627		1.5157	1.5157	3.4805	2.8297	2.8297	1.0881	2.2164	2.2350	2.2164	2.2350
C5	2.9125	2.5676	3.8608	1.5157		1.4906	4.6517	4.3060	3.9882	2.2364	1.0865	1.0869	2.2132	2.2292
C6	2.9125	2.5676	3.8608	1.5157	1.4906		4.6517	3.9882	4.3060	2.2364	2.2132	2.2292	1.0865	1.0869
H7	2.5278	2.1436	1.0926	3.4805	4.6517	4.6517		1.7921	1.7921	3.7566	4.6573	5.4562	4.6573	5.4562
H8	3.1087	2.1524	1.0975	2.8297	4.3060	3.9882	1.7921		1.7688	2.6962	4.7228	4.9708	4.2301	4.4960
H9	3.1087	2.1524	1.0975	2.8297	3.9882	4.3060	1.7921	1.7688		2.6962	4.2301	4.4960	4.7228	4.9708
H10	3.3006	2.2075	2.6914	1.0881	2.2364	2.2364	3.7566	2.6962	2.6962		3.1032	2.5178	3.1032	2.5178
H11	2.6145	2.6922	4.0709	2.2164	1.0865	2.2132	4.6573	4.7228	4.2301	3.1032		1.8382	2.4941	3.1172
H12	3.9490	3.4705	4.5798	2.2350	1.0869	2.2292	5.4562	4.9708	4.4960	2.5178	1.8382		3.1172	2.5412
H13	2.6145	2.6922	4.0709	2.2164	2.2132	1.0865	4.6573	4.2301	4.7228	3.1032	2.4941	3.1172		1.8382
H14	3.9490	3.4705	4.5798	2.2350	2.2292	1.0869	5.4562	4.4960	4.9708	2.5178	3.1172	2.5412	1.8382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.035	O1	C2	C4	121.101
C2	C3	H7	109.660	C2	C3	H8	110.064
C2	C3	H9	110.064	C2	C4	C5	117.050
C2	C4	C6	117.050	C2	C4	H10	116.558
C3	C2	C4	116.864	C4	C5	C6	60.545
C4	C5	H11	115.820	C4	C5	H12	117.409
C4	C6	C5	60.545	C4	C6	H13	115.820
C4	C6	H14	117.409	C5	C4	C6	58.909
C5	C4	H10	117.444	C5	C6	H13	117.504
C5	C6	H14	118.900	C6	C4	H10	117.444
C6	C5	H11	117.504	C6	C5	H12	118.900
H7	C3	H8	109.825	H7	C3	H9	109.825
H8	C3	H9	107.374	H11	C5	H12	115.510
H13	C6	H14	115.510

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

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

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