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	hartrees
Energy at 0K	-270.217015
Energy at 298.15K	-270.227792
HF Energy	-270.217015
Nuclear repulsion energy	244.221363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3035	6.52
2	A	3166	3000	38.30
3	A	3160	2995	23.45
4	A	3157	2992	15.81
5	A	3154	2989	0.13
6	A	3150	2986	5.67
7	A	3132	2969	1.23
8	A	3086	2925	4.16
9	A	3081	2920	11.56
10	A	3078	2918	14.97
11	A	1789	1696	105.26
12	A	1583	1500	28.92
13	A	1576	1493	9.91
14	A	1565	1483	4.81
15	A	1560	1479	5.32
16	A	1546	1466	16.17
17	A	1526	1447	12.88
18	A	1481	1403	13.58
19	A	1461	1385	15.62
20	A	1445	1370	50.71
21	A	1381	1308	0.90
22	A	1365	1294	1.63
23	A	1274	1208	40.98
24	A	1224	1160	3.38
25	A	1156	1095	2.38
26	A	1131	1072	33.79
27	A	1057	1002	6.11
28	A	1008	956	0.06
29	A	983	932	2.65
30	A	967	916	30.41
31	A	908	861	6.34
32	A	723	686	4.15
33	A	627	594	0.28
34	A	528	500	6.12
35	A	494	469	4.51
36	A	349	331	2.17
37	A	296	281	1.66
38	A	271	257	0.11
39	A	262	249	0.06
40	A	225	213	0.19
41	A	161	153	0.37
42	A	57	54	2.51

Atom	x (Å)	y (Å)	z (Å)
O1	1.656	-0.845	-0.721
C2	0.831	-0.112	-0.175
H3	1.119	1.950	0.365
H4	2.283	0.815	1.091
H5	0.608	0.931	1.717
C6	1.236	0.960	0.822
H7	-0.763	-0.889	-1.309
C8	-0.668	-0.279	-0.405
H9	-0.946	1.637	-1.423
H10	-0.765	-2.018	0.918
H11	-1.325	1.673	0.315
H12	-1.172	-0.478	1.713
H13	-2.334	-1.242	0.612
H14	-2.441	0.897	-0.820
C15	-1.269	-1.055	0.786
C16	-1.383	1.067	-0.596

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2312	3.0460	2.5356	3.1932	2.4106	2.4900	2.4124	3.6642	3.1501	4.0375	3.7491	4.2253	4.4534	3.2969	3.5923
C2	1.2312		2.1511	2.1378	2.1721	1.5184	2.1052	1.5256	2.7889	2.7151	2.8420	2.7765	3.4511	3.4847	2.4941	2.5433
H3	3.0460	2.1511		1.7804	1.7685	1.0967	3.7958	2.9593	2.7499	4.4271	2.4609	3.6006	4.7088	3.8975	3.8614	2.8222
H4	2.5356	2.1378	1.7804		1.7925	1.0907	4.2360	3.4850	4.1744	4.1650	3.7898	3.7417	5.0772	5.0970	4.0259	4.0435
H5	3.1932	2.1721	1.7685	1.7925		1.0945	3.7888	2.7568	3.5745	3.3498	2.5014	2.2707	3.8208	3.9672	2.8871	3.0553
C6	2.4106	1.5184	1.0967	1.0907	1.0945		3.4577	2.5819	3.2033	3.5888	2.7071	2.9433	4.1995	4.0278	3.2149	2.9801
H7	2.4900	2.1052	3.7958	4.2360	3.7888	3.4577		1.0946	2.5357	2.4969	3.0854	3.0776	2.5069	2.4996	2.1620	2.1723
C8	2.4124	1.5256	2.9593	3.4850	2.7568	2.5819	1.0946		2.1878	2.1870	2.1825	2.1867	2.1766	2.1683	1.5435	1.5361
H9	3.6642	2.7889	2.7499	4.1744	3.5745	3.2033	2.5357	2.1878		4.3442	1.7789	3.7897	3.7890	1.7737	3.4975	1.0953
H10	3.1501	2.7151	4.4271	4.1650	3.3498	3.5888	2.4969	2.1870	4.3442		3.7817	1.7797	1.7766	3.7852	1.0945	3.4913
H11	4.0375	2.8420	2.4609	3.7898	2.5014	2.7071	3.0854	2.1825	1.7789	3.7817		2.5707	3.0989	1.7704	2.7692	1.0957
H12	3.7491	2.7765	3.6006	3.7417	2.2707	2.9433	3.0776	2.1867	3.7897	1.7797	2.5707		1.7732	3.1496	1.0960	2.7865
H13	4.2253	3.4511	4.7088	5.0772	3.8208	4.1995	2.5069	2.1766	3.7890	1.7766	3.0989	1.7732		2.5766	1.0951	2.7739
H14	4.4534	3.4847	3.8975	5.0970	3.9672	4.0278	2.4996	2.1683	1.7737	3.7852	1.7704	3.1496	2.5766		2.7867	1.0951
C15	3.2969	2.4941	3.8614	4.0259	2.8871	3.2149	2.1620	1.5435	3.4975	1.0945	2.7692	1.0960	1.0951	2.7867		2.5349
C16	3.5923	2.5433	2.8222	4.0435	3.0553	2.9801	2.1723	1.5361	1.0953	3.4913	1.0957	2.7865	2.7739	1.0951	2.5349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	122.148	O1	C2	C8	121.745
C2	C6	H3	109.635	C2	C6	H4	108.934
C2	C6	H5	111.430	C2	C8	H7	105.742
C2	C8	C15	108.708	C2	C8	C16	112.338
H3	C6	H4	108.959	H3	C6	H5	107.627
H4	C6	H5	110.217	C6	C2	C8	116.032
H7	C8	C15	108.885	H7	C8	C16	110.197
C8	C15	H10	110.849	C8	C15	H12	110.739
C8	C15	H13	109.990	C8	C16	H9	111.388
C8	C16	H11	110.937	C8	C16	H14	109.852
H9	C16	H11	108.569	H9	C16	H14	108.151
H10	C15	H12	108.677	H10	C15	H13	108.455
H11	C16	H14	107.831	H12	C15	H13	108.052
C15	C8	C16	110.796

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

using model chemistry: wB97X-D/3-21G*

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	-0.457
2	C	0.471
3	H	0.241
4	H	0.248
5	H	0.226
6	C	-0.703
7	H	0.248
8	C	-0.383
9	H	0.216
10	H	0.226
11	H	0.206
12	H	0.205
13	H	0.220
14	H	0.219
15	C	-0.587
16	C	-0.593

	x	y	z	Total
	-2.039	1.551	1.237	2.844
CHELPG
AIM
ESP

	x	y	z
x	8.086	-0.143	-0.083
y	-0.143	7.324	0.355
z	-0.083	0.355	6.839

<r²>	179.081
(<r²>)^1/2	13.382

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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