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	hartrees
Energy at 0K	-270.320307
Energy at 298.15K	-270.330667
Nuclear repulsion energy	246.281690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3064	3.07
2	A	3085	3027	8.31
3	A	3074	3016	13.36
4	A	3066	3009	23.85
5	A	3061	3003	10.95
6	A	3059	3002	3.11
7	A	3005	2949	5.57
8	A	2985	2929	1.42
9	A	2980	2925	13.28
10	A	2977	2922	14.08
11	A	1803	1770	145.30
12	A	1454	1427	29.31
13	A	1444	1417	12.59
14	A	1429	1402	4.40
15	A	1426	1399	1.26
16	A	1405	1378	12.85
17	A	1389	1363	11.64
18	A	1355	1330	12.97
19	A	1336	1311	24.99
20	A	1326	1301	76.45
21	A	1292	1268	0.81
22	A	1272	1248	2.76
23	A	1223	1200	21.98
24	A	1149	1127	0.66
25	A	1119	1098	0.73
26	A	1048	1029	25.68
27	A	982	963	1.55
28	A	930	913	2.49
29	A	915	898	7.47
30	A	901	884	9.32
31	A	887	871	2.30
32	A	731	717	7.28
33	A	572	561	0.36
34	A	514	505	8.78
35	A	465	456	2.89
36	A	324	318	1.50
37	A	279	274	1.72
38	A	255	250	0.16
39	A	232	227	0.14
40	A	207	203	0.47
41	A	140	138	0.69
42	A	40	39	2.93

Atom	x (Å)	y (Å)	z (Å)
O1	1.602	-0.911	-0.654
C2	0.818	-0.117	-0.166
H3	1.143	1.968	0.205
H4	2.336	0.863	0.971
H5	0.667	1.057	1.643
C6	1.275	1.000	0.722
H7	-0.764	-0.843	-1.327
C8	-0.670	-0.253	-0.397
H9	-0.978	1.688	-1.352
H10	-0.736	-2.042	0.847
H11	-1.315	1.660	0.401
H12	-1.137	-0.529	1.711
H13	-2.320	-1.252	0.596
H14	-2.459	0.913	-0.734
C15	-1.244	-1.068	0.752
C16	-1.387	1.073	-0.532

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2179	3.0391	2.5154	3.1657	2.3775	2.4609	2.3794	3.7280	2.9997	4.0285	3.6389	4.1304	4.4529	3.1780	3.5895
C2	1.2179		2.1422	2.1347	2.1614	1.4982	2.0924	1.5120	2.8088	2.6733	2.8331	2.7414	3.4228	3.4821	2.4493	2.5322
H3	3.0391	2.1422		1.7971	1.7670	1.1049	3.7261	2.9294	2.6464	4.4743	2.4848	3.7013	4.7446	3.8695	3.9005	2.7832
H4	2.5154	2.1347	1.7971		1.8090	1.0985	4.2192	3.4859	4.1304	4.2295	3.7797	3.8137	5.1272	5.0896	4.0730	4.0204
H5	3.1657	2.1614	1.7670	1.8090		1.1046	3.8048	2.7681	3.4744	3.4933	2.4151	2.4029	3.9176	3.9298	2.9933	2.9915
C6	2.3775	1.4982	1.1049	1.0985	1.1046		3.4280	2.5698	3.1384	3.6485	2.6914	3.0220	4.2436	4.0089	3.2590	2.9433
H7	2.4609	2.0924	3.7261	4.2192	3.8048	3.4280		1.1056	2.5394	2.4832	3.0906	3.0772	2.5074	2.5117	2.1460	2.1655
C8	2.3794	1.5120	2.9294	3.4859	2.7681	2.5698	1.1056		2.1847	2.1797	2.1704	2.1765	2.1691	2.1622	1.5212	1.5134
H9	3.7280	2.8088	2.6464	4.1304	3.4744	3.1384	2.5394	2.1847		4.3360	1.7848	3.7840	3.7726	1.7819	3.4774	1.1030
H10	2.9997	2.6733	4.4743	4.2295	3.4933	3.6485	2.4832	2.1797	4.3360		3.7730	1.7877	1.7878	3.7683	1.1018	3.4680
H11	4.0285	2.8331	2.4848	3.7797	2.4151	2.6914	3.0906	2.1704	1.7848	3.7730		2.5571	3.0864	1.7765	2.7517	1.1046
H12	3.6389	2.7414	3.7013	3.8137	2.4029	3.0220	3.0772	2.1765	3.7840	1.7877	2.5571		1.7792	3.1315	1.1053	2.7677
H13	4.1304	3.4228	4.7446	5.1272	3.9176	4.2436	2.5074	2.1691	3.7726	1.7878	3.0864	1.7792		2.5444	1.1031	2.7471
H14	4.4529	3.4821	3.8695	5.0896	3.9298	4.0089	2.5117	2.1622	1.7819	3.7683	1.7765	3.1315	2.5444		2.7592	1.1029
C15	3.1780	2.4493	3.9005	4.0730	2.9933	3.2590	2.1460	1.5212	3.4774	1.1018	2.7517	1.1053	1.1031	2.7592		2.5011
C16	3.5895	2.5322	2.7832	4.0204	2.9915	2.9433	2.1655	1.5134	1.1030	3.4680	1.1046	2.7677	2.7471	1.1029	2.5011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.829	O1	C2	C8	120.907
C2	C6	H3	109.842	C2	C6	H4	109.634
C2	C6	H5	111.390	C2	C8	H7	105.076
C2	C8	C15	107.701	C2	C8	C16	113.644
H3	C6	H4	109.298	H3	C6	H5	106.210
H4	C6	H5	110.399	C6	C2	C8	117.228
H7	C8	C15	108.530	H7	C8	C16	110.587
C8	C15	H10	111.400	C8	C15	H12	110.931
C8	C15	H13	110.483	C8	C16	H9	112.286
C8	C16	H11	111.033	C8	C16	H14	110.487
H9	C16	H11	107.895	H9	C16	H14	107.763
H10	C15	H12	108.188	H10	C15	H13	108.353
H11	C16	H14	107.173	H12	C15	H13	107.347
C15	C8	C16	111.014

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

using model chemistry: LSDA/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	-0.390
2	C	0.380
3	H	0.171
4	H	0.171
5	H	0.156
6	C	-0.501
7	H	0.150
8	C	-0.156
9	H	0.147
10	H	0.161
11	H	0.135
12	H	0.134
13	H	0.148
14	H	0.145
15	C	-0.422
16	C	-0.429

	x	y	z	Total
	-1.935	1.701	1.108	2.804
CHELPG
AIM
ESP

	x	y	z
x	9.234	-0.053	0.009
y	-0.053	8.446	0.356
z	0.009	0.356	7.573

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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