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	hartrees
Energy at 0K	-271.741722
Energy at 298.15K	-271.752939
Nuclear repulsion energy	241.827517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3050	30.70
2	A	3139	3017	68.19
3	A	3139	3017	19.07
4	A	3135	3013	55.34
5	A	3133	3011	23.93
6	A	3128	3007	2.39
7	A	3085	2965	3.14
8	A	3057	2939	4.41
9	A	3043	2925	20.22
10	A	3040	2922	32.94
11	A	1674	1609	151.94
12	A	1535	1475	29.52
13	A	1527	1468	14.83
14	A	1519	1460	12.35
15	A	1515	1456	0.82
16	A	1501	1443	12.34
17	A	1499	1441	5.52
18	A	1445	1389	6.79
19	A	1426	1371	14.41
20	A	1420	1365	48.37
21	A	1359	1307	0.23
22	A	1350	1297	3.47
23	A	1284	1234	47.67
24	A	1198	1151	1.84
25	A	1134	1090	0.09
26	A	1094	1052	36.81
27	A	1032	992	5.76
28	A	984	946	1.07
29	A	979	941	24.14
30	A	952	915	2.46
31	A	905	870	5.13
32	A	718	690	3.97
33	A	622	598	0.02
34	A	529	508	3.74
35	A	493	474	8.29
36	A	333	320	3.04
37	A	276	266	1.20
38	A	243	233	0.24
39	A	225	216	0.13
40	A	190	183	0.16
41	A	73	70	3.00

Atom	x (Å)	y (Å)	z (Å)
O1	1.633	-0.284	-1.121
C2	0.819	-0.045	-0.201
H3	1.971	1.194	1.130
H4	1.957	-0.515	1.565
H5	0.529	0.496	1.914
C6	1.330	0.306	1.195
H7	-0.805	-0.347	-1.518
C8	-0.691	-0.104	-0.453
H9	-0.911	2.062	-0.789
H10	-0.893	-2.206	0.168
H11	-1.287	1.556	0.874
H12	-1.258	-1.041	1.462
H13	-2.417	-1.297	0.146
H14	-2.430	1.214	-0.436
C15	-1.348	-1.232	0.384
C16	-1.363	1.267	-0.182

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2516	2.7146	2.7160	3.3231	2.4097	2.4707	2.4252	3.4766	3.4263	3.9869	3.9499	4.3630	4.3840	3.4713	3.5026
C2	1.2516		2.1528	2.1533	2.2029	1.5279	2.1121	1.5324	2.7889	2.7819	2.8558	2.8409	3.4872	3.4921	2.5389	2.5468
H3	2.7146	2.1528		1.7636	1.7834	1.0971	4.1337	3.3581	3.5688	4.5489	3.2877	3.9410	5.1407	4.6706	4.1778	3.5835
H4	2.7160	2.1533	1.7636		1.7841	1.0972	4.1428	3.3555	4.5174	3.5973	3.9104	3.2597	4.6651	5.1224	3.5824	4.1540
H5	3.3231	2.2029	1.7834	1.7841		1.0931	3.7774	2.7304	3.4397	3.5181	2.3460	2.4005	3.8759	3.8463	2.9749	2.9276
C6	2.4097	1.5279	1.0971	1.0972	1.0931		3.5134	2.6404	3.4701	3.5087	2.9181	2.9299	4.2086	4.1978	3.1928	3.1742
H7	2.4707	2.1121	4.1337	4.1428	3.7774	3.5134		1.0976	2.5186	2.5117	3.0939	3.0925	2.5041	2.4990	2.1668	2.1680
C8	2.4252	1.5324	3.3581	3.3555	2.7304	2.6404	1.0976		2.2023	2.2021	2.2070	2.2062	2.1821	2.1813	1.5508	1.5507
H9	3.4766	2.7889	3.5688	4.5174	3.4397	3.4701	2.5186	2.2023		4.3744	1.7784	3.8491	3.7978	1.7748	3.5234	1.0973
H10	3.4263	2.7819	4.5489	3.5973	3.5181	3.5087	2.5117	2.2021	4.3744		3.8482	1.7786	1.7750	3.7981	1.0971	3.5229
H11	3.9869	2.8558	3.2877	3.9104	2.3460	2.9181	3.0939	2.2070	1.7784	3.8482		2.6630	3.1534	1.7716	2.8309	1.0975
H12	3.9499	2.8409	3.9410	3.2597	2.4005	2.9299	3.0925	2.2062	3.8491	1.7786	2.6630		1.7720	3.1720	1.0978	2.8361
H13	4.3630	3.4872	5.1407	4.6651	3.8759	4.2086	2.5041	2.1821	3.7978	1.7750	3.1534	1.7720		2.5774	1.0975	2.7916
H14	4.3840	3.4921	4.6706	5.1224	3.8463	4.1978	2.4990	2.1813	1.7748	3.7981	1.7716	3.1720	2.5774		2.7972	1.0974
C15	3.4713	2.5389	4.1778	3.5824	2.9749	3.1928	2.1668	1.5508	3.5234	1.0971	2.8309	1.0978	1.0975	2.7972		2.5624
C16	3.5026	2.5468	3.5835	4.1540	2.9276	3.1742	2.1680	1.5507	1.0973	3.5229	1.0975	2.8361	2.7916	1.0974	2.5624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	119.887	O1	C2	C8	120.850
C2	C6	H3	109.090	C2	C6	H4	109.120
C2	C6	H5	113.335	C2	C8	H7	105.661
C2	C8	C15	110.861	C2	C8	C16	111.390
H3	C6	H4	106.979	H3	C6	H5	109.031
H4	C6	H5	109.090	C6	C2	C8	119.263
H7	C8	C15	108.590	H7	C8	C16	108.695
C8	C15	H10	111.381	C8	C15	H12	111.666
C8	C15	H13	109.784	C8	C16	H9	111.394
C8	C16	H11	111.754	C8	C16	H14	109.732
H9	C16	H11	108.246	H9	C16	H14	107.929
H10	C15	H12	108.255	H10	C15	H13	107.962
H11	C16	H14	107.636	H12	C15	H13	107.646
C15	C8	C16	111.419

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

using model chemistry: B3LYP/LANL2DZ

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	-0.241
2	C	0.198
3	H	0.238
4	H	0.237
5	H	0.209
6	C	-0.702
7	H	0.217
8	C	-0.093
9	H	0.216
10	H	0.218
11	H	0.193
12	H	0.194
13	H	0.207
14	H	0.207
15	C	-0.649
16	C	-0.648

	x	y	z	Total
	-2.324	0.607	2.376	3.379
CHELPG
AIM
ESP

	x	y	z
x	8.713	-0.062	-0.239
y	-0.062	7.376	0.171
z	-0.239	0.171	7.925

<r²>	183.291
(<r²>)^1/2	13.539

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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