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	hartrees
Energy at 0K	-270.000454
Energy at 298.15K	-270.009100
HF Energy	-268.937629
Nuclear repulsion energy	231.255876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3143	1.26
2	A'	3233	3076	4.60
3	A'	3207	3052	6.84
4	A'	3192	3038	6.00
5	A'	3078	2928	2.22
6	A'	1750	1665	96.39
7	A'	1504	1431	10.27
8	A'	1477	1405	15.07
9	A'	1432	1362	112.30
10	A'	1383	1316	11.56
11	A'	1234	1175	4.46
12	A'	1204	1146	79.02
13	A'	1116	1062	11.37
14	A'	1061	1009	10.03
15	A'	977	930	44.55
16	A'	936	890	14.92
17	A'	817	778	2.01
18	A'	761	724	0.58
19	A'	593	565	10.87
20	A'	372	354	3.83
21	A'	239	227	3.91
22	A"	3290	3130	0.42
23	A"	3189	3034	7.21
24	A"	3158	3005	4.36
25	A"	1492	1419	9.53
26	A"	1468	1397	3.95
27	A"	1219	1160	0.38
28	A"	1130	1075	2.03
29	A"	1096	1043	2.29
30	A"	1050	999	2.86
31	A"	883	841	0.06
32	A"	848	807	6.17
33	A"	601	572	1.03
34	A"	260	247	0.37
35	A"	143	136	0.01
36	A"	69	66	1.71

Atom	x (Å)	y (Å)	z (Å)
O1	-1.486	-0.553	0.000
C2	-0.287	-0.754	0.000
C3	0.303	-2.143	0.000
C4	0.695	0.365	0.000
C5	0.303	1.623	0.743
C6	0.303	1.623	-0.743
H7	-0.494	-2.880	0.000
H8	0.936	-2.277	-0.878
H9	0.936	-2.277	0.878
H10	1.741	0.095	0.000
H11	-0.654	1.591	1.241
H12	1.089	2.148	1.262
H13	-0.654	1.591	-1.241
H14	1.089	2.148	-1.262

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2152	2.3936	2.3664	2.9134	2.9134	2.5298	3.0993	3.0993	3.2911	2.6130	3.9400	2.6130	3.9400
C2	1.2152		1.5097	1.4891	2.5593	2.5593	2.1363	2.1414	2.1414	2.1987	2.6780	3.4513	2.6780	3.4513
C3	2.3936	1.5097		2.5390	3.8388	3.8388	1.0853	1.0901	1.0901	2.6606	4.0497	4.5420	4.0497	4.5420
C4	2.3664	1.4891	2.5390		1.5124	1.5124	3.4564	2.7945	2.7945	1.0800	2.2050	2.2199	2.2050	2.2199
C5	2.9134	2.5593	3.8388	1.5124		1.4864	4.6330	4.2702	3.9530	2.2253	1.0795	1.0788	2.2033	2.2171
C6	2.9134	2.5593	3.8388	1.5124	1.4864		4.6330	3.9530	4.2702	2.2253	2.2033	2.2171	1.0795	1.0788
H7	2.5298	2.1363	1.0853	3.4564	4.6330	4.6330		1.7826	1.7826	3.7212	4.6428	5.4209	4.6428	5.4209
H8	3.0993	2.1414	1.0901	2.7945	4.2702	3.9530	1.7826		1.7552	2.6544	4.6877	4.9178	4.1974	4.4446
H9	3.0993	2.1414	1.0901	2.7945	3.9530	4.2702	1.7826	1.7552		2.6544	4.1974	4.4446	4.6877	4.9178
H10	3.2911	2.1987	2.6606	1.0800	2.2253	2.2253	3.7212	2.6544	2.6544		3.0841	2.4963	3.0841	2.4963
H11	2.6130	2.6780	4.0497	2.2050	1.0795	2.2033	4.6428	4.6877	4.1974	3.0841		1.8308	2.4819	3.1011
H12	3.9400	3.4513	4.5420	2.2199	1.0788	2.2171	5.4209	4.9178	4.4446	2.4963	1.8308		3.1011	2.5242
H13	2.6130	2.6780	4.0497	2.2050	2.2033	1.0795	4.6428	4.1974	4.6877	3.0841	2.4819	3.1011		1.8308
H14	3.9400	3.4513	4.5420	2.2199	2.2171	1.0788	5.4209	4.4446	4.9178	2.4963	3.1011	2.5242	1.8308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.533	O1	C2	C4	121.764
C2	C3	H7	109.740	C2	C3	H8	109.860
C2	C3	H9	109.860	C2	C4	C5	117.001
C2	C4	C6	117.001	C2	C4	H10	116.802
C3	C2	C4	115.702	C4	C5	C6	60.567
C4	C5	H11	115.572	C4	C5	H12	116.909
C4	C6	C5	60.567	C4	C6	H13	115.572
C4	C6	H14	116.909	C5	C4	C6	58.866
C5	C4	H10	117.301	C5	C6	H13	117.458
C5	C6	H14	118.750	C6	C4	H10	117.301
C6	C5	H11	117.458	C6	C5	H12	118.750
H7	C3	H8	110.053	H7	C3	H9	110.053
H8	C3	H9	107.241	H11	C5	H12	116.049
H13	C6	H14	116.049

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

using model chemistry: MP2/Def2TZVPP

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: MP2/Def2TZVPP

States and conformations

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