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	hartrees
Energy at 0K	-271.477296
Energy at 298.15K	-271.487836
Nuclear repulsion energy	244.865599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3040	8.51
2	A	3158	3004	18.27
3	A	3149	2995	30.73
4	A	3148	2994	50.80
5	A	3145	2991	0.58
6	A	3142	2988	6.37
7	A	3095	2944	5.06
8	A	3075	2924	4.71
9	A	3068	2918	14.16
10	A	3066	2915	22.23
11	A	1845	1754	163.12
12	A	1539	1463	21.24
13	A	1532	1457	7.48
14	A	1520	1445	3.50
15	A	1515	1441	1.07
16	A	1499	1425	10.45
17	A	1488	1415	10.87
18	A	1441	1371	5.24
19	A	1420	1350	5.88
20	A	1408	1339	50.89
21	A	1364	1297	1.36
22	A	1345	1279	1.24
23	A	1278	1215	46.10
24	A	1201	1142	2.41
25	A	1150	1093	0.91
26	A	1105	1051	22.28
27	A	1028	977	1.83
28	A	980	932	1.61
29	A	955	909	16.76
30	A	941	895	1.59
31	A	918	873	4.47
32	A	737	701	5.34
33	A	601	571	0.28
34	A	530	504	8.71
35	A	491	467	3.82
36	A	334	317	1.44
37	A	275	262	1.53
38	A	258	245	0.31
39	A	241	229	0.17
40	A	211	200	0.38
41	A	141	134	0.25
42	A	47	44	3.08

Atom	x (Å)	y (Å)	z (Å)
O1	1.606	-0.317	-1.092
C2	0.818	-0.036	-0.215
H3	1.957	1.255	1.062
H4	1.939	-0.430	1.553
H5	0.518	0.577	1.876
C6	1.317	0.383	1.156
H7	-0.796	-0.430	-1.489
C8	-0.687	-0.110	-0.449
H9	-0.985	2.009	-0.862
H10	-0.783	-2.180	0.273
H11	-1.317	1.562	0.813
H12	-1.204	-0.968	1.502
H13	-2.349	-1.334	0.208
H14	-2.460	1.126	-0.452
C15	-1.284	-1.225	0.440
C16	-1.391	1.214	-0.224

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2117	2.6897	2.6679	3.2857	2.3728	2.4366	2.3895	3.4896	3.3220	3.9625	3.8793	4.2852	4.3610	3.3947	3.4756
C2	1.2117		2.1438	2.1298	2.2004	1.5187	2.0934	1.5242	2.8025	2.7193	2.8582	2.8118	3.4486	3.4855	2.5025	2.5384
H3	2.6897	2.1438		1.7551	1.7874	1.0860	4.1140	3.3368	3.5952	4.4640	3.2973	3.8896	5.0966	4.6706	4.1285	3.5868
H4	2.6679	2.1298	1.7551		1.7715	1.0976	4.0903	3.3167	4.5087	3.4794	3.8875	3.1889	4.5837	5.0777	3.5010	4.1164
H5	3.2857	2.2004	1.7874	1.7715		1.0928	3.7508	2.7076	3.4365	3.4445	2.3380	2.3437	3.8284	3.8193	2.9256	2.9086
C6	2.3728	1.5187	1.0860	1.0976	1.0928		3.4820	2.6142	3.4666	3.4288	2.9056	2.8808	4.1576	4.1712	3.1408	3.1508
H7	2.4366	2.0934	4.1140	4.0903	3.7508	3.4820		1.0938	2.5257	2.4834	3.0890	3.0671	2.4721	2.5031	2.1436	2.1584
C8	2.3895	1.5242	3.3368	3.3167	2.7076	2.6142	1.0938		2.1797	2.1941	2.1880	2.1938	2.1666	2.1613	1.5467	1.5166
H9	3.4896	2.8025	3.5952	4.5087	3.4365	3.4666	2.5257	2.1797		4.3447	1.7651	3.8084	3.7662	1.7673	3.4998	1.0980
H10	3.3220	2.7193	4.4640	3.4794	3.4445	3.4288	2.4834	2.1941	4.3447		3.8184	1.7769	1.7810	3.7766	1.0910	3.4831
H11	3.9625	2.8582	3.2973	3.8875	2.3380	2.9056	3.0890	2.1880	1.7651	3.8184		2.6251	3.1341	1.7599	2.8128	1.0962
H12	3.8793	2.8118	3.8896	3.1889	2.3437	2.8808	3.0671	2.1938	3.8084	1.7769	2.6251		1.7666	3.1273	1.0958	2.7883
H13	4.2852	3.4486	5.0966	4.5837	3.8284	4.1576	2.4721	2.1666	3.7662	1.7810	3.1341	1.7666		2.5493	1.0953	2.7559
H14	4.3610	3.4855	4.6706	5.0777	3.8193	4.1712	2.5031	2.1613	1.7673	3.7766	1.7599	3.1273	2.5493		2.7758	1.0960
C15	3.3947	2.5025	4.1285	3.5010	2.9256	3.1408	2.1436	1.5467	3.4998	1.0910	2.8128	1.0958	1.0953	2.7758		2.5301
C16	3.4756	2.5384	3.5868	4.1164	2.9086	3.1508	2.1584	1.5166	1.0980	3.4831	1.0962	2.7883	2.7559	1.0960	2.5301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.275	O1	C2	C8	121.287
C2	C6	H3	109.665	C2	C6	H4	107.908
C2	C6	H5	113.832	C2	C8	H7	104.991
C2	C8	C15	109.147	C2	C8	C16	113.184
H3	C6	H4	106.981	H3	C6	H5	110.236
H4	C6	H5	107.950	C6	C2	C8	118.433
H7	C8	C15	107.303	H7	C8	C16	110.509
C8	C15	H10	111.400	C8	C15	H12	111.089
C8	C15	H13	108.987	C8	C16	H9	111.959
C8	C16	H11	112.743	C8	C16	H14	110.608
H9	C16	H11	107.110	H9	C16	H14	107.317
H10	C15	H12	108.697	H10	C15	H13	109.104
H11	C16	H14	106.797	H12	C15	H13	107.466
C15	C8	C16	111.361

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	O	-0.443
2	C	0.467
3	H	0.201
4	H	0.207
5	H	0.188
6	C	-0.615
7	H	0.190
8	C	-0.216
9	H	0.180
10	H	0.192
11	H	0.170
12	H	0.168
13	H	0.181
14	H	0.180
15	C	-0.524
16	C	-0.528

	x	y	z	Total
	-1.940	1.644	1.263	2.839
CHELPG
AIM
ESP

	x	y	z
x	8.762	-0.117	-0.060
y	-0.117	7.965	0.364
z	-0.060	0.364	7.373

<r²>	178.997
(<r²>)^1/2	13.379

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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