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	hartrees
Energy at 0K	-271.676446
Energy at 298.15K	-271.686735
Nuclear repulsion energy	241.696025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3067	11.49
2	A	3034	3029	24.49
3	A	3026	3020	55.87
4	A	3023	3018	40.61
5	A	3019	3013	1.85
6	A	3016	3010	5.70
7	A	2982	2976	3.75
8	A	2960	2955	13.86
9	A	2956	2951	12.11
10	A	2954	2948	24.97
11	A	1675	1672	179.03
12	A	1451	1448	16.29
13	A	1444	1441	4.88
14	A	1432	1430	3.10
15	A	1427	1425	0.68
16	A	1412	1409	8.10
17	A	1398	1396	13.11
18	A	1361	1358	2.57
19	A	1337	1335	3.02
20	A	1320	1317	36.57
21	A	1292	1289	3.31
22	A	1273	1270	1.49
23	A	1201	1198	45.52
24	A	1138	1135	1.92
25	A	1078	1075	1.31
26	A	1051	1049	17.05
27	A	963	961	1.13
28	A	932	930	0.48
29	A	899	897	21.51
30	A	896	895	4.15
31	A	859	858	3.31
32	A	690	689	4.82
33	A	576	575	0.32
34	A	505	505	5.16
35	A	480	479	4.90
36	A	326	326	1.24
37	A	264	263	1.91
38	A	241	240	0.31
39	A	226	226	0.22
40	A	194	194	0.33
41	A	121	121	0.04
42	A	43	42	3.69

Atom	x (Å)	y (Å)	z (Å)
O1	-1.605	-0.880	-0.767
C2	-0.832	-0.133	-0.166
H3	-2.413	0.696	1.059
H4	-1.294	1.917	0.362
H5	-0.756	0.942	1.747
C6	-1.359	0.911	0.821
H7	0.804	-0.830	-1.312
C8	0.692	-0.242	-0.383
H9	0.842	-2.042	0.887
H10	0.927	1.710	-1.387
H11	1.248	-0.519	1.742
H12	1.340	1.740	0.356
H13	2.453	0.982	-0.814
H14	2.402	-1.224	0.576
C15	1.386	1.131	-0.565
C16	1.328	-1.056	0.779

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2316	2.5436	3.0323	3.2189	2.4063	2.4703	2.4146	3.1739	3.6749	3.8165	4.0984	4.4650	4.2397	3.6094	3.3200
C2	1.2316		2.1644	2.1663	2.1956	1.5300	2.1159	1.5433	2.7491	2.8253	2.8491	2.9149	3.5291	3.4928	2.5836	2.5321
H3	2.5436	2.1644		1.7966	1.8112	1.1014	4.2775	3.5491	4.2566	4.2619	3.9169	3.9577	5.2214	5.2056	4.1540	4.1401
H4	3.0323	2.1663	1.7966		1.7774	1.1077	3.8404	3.0261	4.5288	2.8344	3.7811	2.6393	4.0366	4.8544	2.9426	3.9856
H5	3.2189	2.1956	1.8112	1.7774		1.1057	3.8641	2.8342	3.4920	3.6395	2.4792	2.6387	4.1055	4.0038	3.1574	3.0446
C6	2.4063	1.5300	1.1014	1.1077	1.1057		3.5014	2.6427	3.6834	3.2773	3.1125	2.8611	4.1483	4.3312	3.0829	3.3301
H7	2.4703	2.1159	4.2775	3.8404	3.8641	3.5014		1.1056	2.5115	2.5444	3.1023	3.1106	2.5003	2.5045	2.1772	2.1675
C8	2.4146	1.5433	3.5491	3.0261	2.8342	2.6427	1.1056		2.2081	2.2079	2.2140	2.2121	2.1875	2.1924	1.5486	1.5546
H9	3.1739	2.7491	4.2566	4.5288	3.4920	3.6834	2.5115	2.2081		4.3885	1.7934	3.8515	3.8254	1.7888	3.5313	1.1046
H10	3.6749	2.8253	4.2619	2.8344	3.6395	3.2773	2.5444	2.2079	4.3885		3.8555	1.7917	1.7854	3.8257	1.1056	3.5362
H11	3.8165	2.8491	3.9169	3.7811	2.4792	3.1125	3.1023	2.2140	1.7934	3.8555		2.6518	3.1998	1.7859	2.8397	1.1061
H12	4.0984	2.9149	3.9577	2.6393	2.6387	2.8611	3.1106	2.2121	3.8515	1.7917	2.6518		1.7840	3.1560	1.1057	2.8279
H13	4.4650	3.5291	5.2214	4.0366	4.1055	4.1483	2.5003	2.1875	3.8254	1.7854	3.1998	1.7840		2.6075	1.1056	2.8207
H14	4.2397	3.4928	5.2056	4.8544	4.0038	4.3312	2.5045	2.1924	1.7888	3.8257	1.7859	3.1560	2.6075		2.8064	1.1057
C15	3.6094	2.5836	4.1540	2.9426	3.1574	3.0829	2.1772	1.5486	3.5313	1.1056	2.8397	1.1057	1.1056	2.8064		2.5672
C16	3.3200	2.5321	4.1401	3.9856	3.0446	3.3301	2.1675	1.5546	1.1046	3.5362	1.1061	2.8279	2.8207	1.1057	2.5672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.845	O1	C2	C8	120.541
C2	C6	H3	109.606	C2	C6	H4	109.378
C2	C6	H5	111.810	C2	C8	H7	104.820
C2	C8	C15	113.357	C2	C8	C16	109.642
H3	C6	H4	108.837	H3	C6	H5	110.292
H4	C6	H5	106.837	C6	C2	C8	118.609
H7	C8	C15	109.083	H7	C8	C16	107.943
C8	C15	H10	111.487	C8	C15	H12	111.814
C8	C15	H13	109.883	C8	C16	H9	111.149
C8	C16	H11	111.521	C8	C16	H14	109.847
H9	C16	H11	108.442	H9	C16	H14	108.058
H10	C15	H12	108.236	H10	C15	H13	107.692
H11	C16	H14	107.696	H12	C15	H13	107.559
C15	C8	C16	111.642

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.526
2	C	0.176
3	H	-0.453
4	H	-0.159
5	H	-0.297
6	C	0.921
7	H	-0.679
8	C	0.343
9	H	-0.359
10	H	-0.350
11	H	-0.328
12	H	-0.241
13	H	-0.402
14	H	-0.357
15	C	1.351
16	C	1.359

	x	y	z	Total
	2.057	1.709	1.383	3.011
CHELPG
AIM
ESP

	x	y	z
x	11.476	0.047	0.051
y	0.047	10.458	0.449
z	0.051	0.449	9.656

<r²>	184.527
(<r²>)^1/2	13.584

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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