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	hartrees
Energy at 0K	-270.124371
Energy at 298.15K	-270.135305
Nuclear repulsion energy	245.925455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	2975	16.64
2	A	3232	2937	49.45
3	A	3227	2932	45.55
4	A	3226	2931	48.91
5	A	3216	2922	26.87
6	A	3213	2920	10.23
7	A	3192	2900	0.60
8	A	3173	2883	7.14
9	A	3160	2871	14.16
10	A	3155	2867	30.65
11	A	1972	1792	265.14
12	A	1630	1481	16.70
13	A	1623	1475	5.96
14	A	1613	1466	2.19
15	A	1608	1461	1.12
16	A	1599	1452	7.64
17	A	1584	1440	11.79
18	A	1546	1405	3.31
19	A	1525	1386	2.97
20	A	1522	1383	31.75
21	A	1469	1335	2.42
22	A	1456	1323	2.20
23	A	1365	1241	44.45
24	A	1285	1168	4.00
25	A	1224	1112	1.12
26	A	1188	1079	14.39
27	A	1096	996	2.46
28	A	1040	945	0.54
29	A	1025	931	15.51
30	A	1004	913	0.54
31	A	955	868	2.82
32	A	769	699	3.78
33	A	654	595	1.26
34	A	564	513	12.51
35	A	533	484	5.97
36	A	356	324	1.73
37	A	291	264	1.82
38	A	274	249	0.39
39	A	254	231	0.44
40	A	225	204	0.71
41	A	137	125	0.06
42	A	56	51	4.94

Atom	x (Å)	y (Å)	z (Å)
O1	1.557	-0.839	-0.787
C2	0.821	-0.140	-0.173
H3	1.307	1.852	0.419
H4	2.394	0.617	1.048
H5	0.785	0.850	1.752
C6	1.362	0.852	0.835
H7	-0.807	-0.793	-1.297
C8	-0.686	-0.232	-0.379
H9	-0.894	1.709	-1.340
H10	-0.860	-2.012	0.856
H11	-1.301	1.723	0.368
H12	-1.236	-0.525	1.712
H13	-2.377	-1.186	0.563
H14	-2.400	1.007	-0.790
C15	-1.322	-1.037	0.760
C16	-1.353	1.136	-0.542

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.1871	2.9598	2.4877	3.1457	2.3519	2.4189	2.3593	3.5792	3.1488	4.0085	3.7617	4.1741	4.3661	3.2751	3.5252
C2	1.1871		2.1340	2.1296	2.1640	1.5139	2.0838	1.5236	2.7794	2.7176	2.8748	2.8167	3.4444	3.4738	2.5038	2.5472
H3	2.9598	2.1340		1.7607	1.7470	1.0845	3.7964	2.9921	2.8219	4.4514	2.6125	3.7140	4.7776	3.9897	3.9216	2.9178
H4	2.4877	2.1296	1.7607		1.7708	1.0792	4.2109	3.4985	4.2079	4.1869	3.9163	3.8628	5.1231	5.1480	4.0776	4.1027
H5	3.1457	2.1640	1.7470	1.7708		1.0826	3.8119	2.8062	3.6220	3.4202	2.6516	2.4452	3.9444	4.0775	2.9976	3.1487
C6	2.3519	1.5139	1.0845	1.0792	1.0826		3.4581	2.6159	3.2494	3.6244	2.8407	3.0686	4.2671	4.1004	3.2832	3.0574
H7	2.4189	2.0838	3.7964	4.2109	3.8119	3.4581		1.0828	2.5042	2.4747	3.0568	3.0521	2.4660	2.4562	2.1354	2.1418
C8	2.3593	1.5236	2.9921	3.4985	2.8062	2.6159	1.0828		2.1760	2.1735	2.1809	2.1828	2.1585	2.1539	1.5339	1.5301
H9	3.5792	2.7794	2.8219	4.2079	3.6220	3.2494	2.5042	2.1760		4.3209	1.7556	3.7986	3.7687	1.7500	3.4841	1.0843
H10	3.1488	2.7176	4.4514	4.1869	3.4202	3.6244	2.4747	2.1735	4.3209		3.7920	1.7566	1.7526	3.7670	1.0832	3.4792
H11	4.0085	2.8748	2.6125	3.9163	2.6516	2.8407	3.0568	2.1809	1.7556	3.7920		2.6204	3.1071	1.7486	2.7877	1.0840
H12	3.7617	2.8167	3.7140	3.8628	2.4452	3.0686	3.0521	2.1828	3.7986	1.7566	2.6204		1.7492	3.1562	1.0844	2.8030
H13	4.1741	3.4444	4.7776	5.1231	3.9444	4.2671	2.4660	2.1585	3.7687	1.7526	3.1071	1.7492		2.5762	1.0835	2.7678
H14	4.3661	3.4738	3.9897	5.1480	4.0775	4.1004	2.4562	2.1539	1.7500	3.7670	1.7486	3.1562	2.5762		2.7822	1.0834
C15	3.2751	2.5038	3.9216	4.0776	2.9976	3.2832	2.1354	1.5339	3.4841	1.0832	2.7877	1.0844	1.0835	2.7822		2.5337
C16	3.5252	2.5472	2.9178	4.1027	3.1487	3.0574	2.1418	1.5301	1.0843	3.4792	1.0840	2.8030	2.7678	1.0834	2.5337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.609	O1	C2	C8	120.490
C2	C6	H3	109.306	C2	C6	H4	109.275
C2	C6	H5	111.829	C2	C8	H7	104.896
C2	C8	C15	109.951	C2	C8	C16	113.048
H3	C6	H4	108.929	H3	C6	H5	107.444
H4	C6	H5	110.001	C6	C2	C8	118.900
H7	C8	C15	108.148	H7	C8	C16	108.906
C8	C15	H10	111.131	C8	C15	H12	111.813
C8	C15	H13	109.916	C8	C16	H9	111.534
C8	C16	H11	111.951	C8	C16	H14	109.820
H9	C16	H11	108.128	H9	C16	H14	107.665
H10	C15	H12	108.274	H10	C15	H13	107.979
H11	C16	H14	107.566	H12	C15	H13	107.582
C15	C8	C16	111.565

All results from a given calculation for C₅H₁₀O (2-Butanone, 3-methyl-)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.913
2	C	0.724
3	H	0.165
4	H	0.137
5	H	0.137
6	C	-0.288
7	H	0.096
8	C	-0.101
9	H	0.129
10	H	0.144
11	H	0.148
12	H	0.136
13	H	0.129
14	H	0.129
15	C	-0.395
16	C	-0.377

	x	y	z	Total
	-2.188	1.818	1.604	3.266
CHELPG
AIM
ESP

	x	y	z
x	9.517	-0.138	-0.117
y	-0.138	8.805	0.279
z	-0.117	0.279	8.309

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (2-Butanone, 3-methyl-)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₁₀O (2-Butanone, 3-methyl-)