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	hartrees
Energy at 0K	-48.976096
Energy at 298.15K	-48.986974
Nuclear repulsion energy	136.865525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3308	2989	24.96
2	A	3266	2951	77.24
3	A	3262	2947	59.42
4	A	3260	2945	64.83
5	A	3248	2935	40.57
6	A	3246	2933	10.81
7	A	3231	2919	2.34
8	A	3199	2890	10.26
9	A	3184	2876	18.21
10	A	3179	2872	41.45
11	A	1951	1762	263.33
12	A	1642	1484	15.90
13	A	1637	1479	4.83
14	A	1627	1470	2.22
15	A	1621	1464	1.00
16	A	1611	1455	7.81
17	A	1602	1447	11.09
18	A	1559	1408	2.76
19	A	1539	1390	2.73
20	A	1536	1388	27.24
21	A	1471	1329	3.16
22	A	1461	1320	3.07
23	A	1369	1236	46.08
24	A	1286	1161	4.95
25	A	1225	1107	1.04
26	A	1188	1073	12.01
27	A	1100	993	1.49
28	A	1040	939	0.76
29	A	1030	931	13.37
30	A	1004	907	0.28
31	A	957	864	3.15
32	A	768	694	3.09
33	A	646	584	1.37
34	A	558	504	12.64
35	A	527	476	7.27
36	A	352	318	1.43
37	A	286	259	1.54
38	A	273	246	0.44
39	A	252	228	0.58
40	A	223	201	0.81
41	A	137	124	0.03
42	A	57	52	4.80

Atom	x (Å)	y (Å)	z (Å)
O1	1.567	-0.877	-0.840
C2	0.840	-0.168	-0.200
H3	1.387	1.816	0.415
H4	2.443	0.542	1.027
H5	0.843	0.813	1.746
C6	1.414	0.808	0.823
H7	-0.821	-0.783	-1.319
C8	-0.679	-0.233	-0.394
H9	-0.862	1.733	-1.334
H10	-0.874	-2.028	0.835
H11	-1.249	1.736	0.383
H12	-1.220	-0.539	1.711
H13	-2.385	-1.173	0.563
H14	-2.379	1.054	-0.771
C15	-1.323	-1.042	0.752
C16	-1.324	1.158	-0.535

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2011	2.9770	2.5031	3.1734	2.3725	2.4376	2.3793	3.6002	3.1763	4.0320	3.7931	4.2040	4.3946	3.3032	3.5488
C2	1.2011		2.1478	2.1401	2.1794	1.5259	2.0950	1.5328	2.7921	2.7329	2.8855	2.8337	3.4625	3.4903	2.5189	2.5593
H3	2.9770	2.1478		1.7649	1.7527	1.0875	3.8260	3.0205	2.8503	4.4794	2.6368	3.7443	4.8145	4.0213	3.9525	2.9463
H4	2.5031	2.1401	1.7649		1.7753	1.0825	4.2325	3.5173	4.2332	4.2006	3.9335	3.8800	5.1446	5.1725	4.0946	4.1241
H5	3.1734	2.1794	1.7527	1.7753		1.0858	3.8360	2.8275	3.6390	3.4429	2.6618	2.4672	3.9707	4.0964	3.0203	3.1647
C6	2.3725	1.5259	1.0875	1.0825	1.0858		3.4808	2.6360	3.2695	3.6443	2.8540	3.0891	4.2925	4.1222	3.3043	3.0758
H7	2.4376	2.0950	3.8260	4.2325	3.8360	3.4808		1.0854	2.5170	2.4886	3.0707	3.0657	2.4776	2.4712	2.1464	2.1536
C8	2.3793	1.5328	3.0205	3.5173	2.8275	2.6360	1.0854		2.1871	2.1844	2.1925	2.1948	2.1696	2.1657	1.5432	1.5397
H9	3.6002	2.7921	2.8503	4.2332	3.6390	3.2695	2.5170	2.1871		4.3422	1.7605	3.8163	3.7897	1.7549	3.5023	1.0878
H10	3.1763	2.7329	4.4794	4.2006	3.4429	3.6443	2.4886	2.1844	4.3422		3.8099	1.7616	1.7576	3.7882	1.0865	3.4974
H11	4.0320	2.8855	2.6368	3.9335	2.6618	2.8540	3.0707	2.1925	1.7605	3.8099		2.6346	3.1282	1.7539	2.8037	1.0872
H12	3.7931	2.8337	3.7443	3.8800	2.4672	3.0891	3.0657	2.1948	3.8163	1.7616	2.6346		1.7541	3.1695	1.0877	2.8167
H13	4.2040	3.4625	4.8145	5.1446	3.9707	4.2925	2.4776	2.1696	3.7897	1.7576	3.1282	1.7541		2.5962	1.0870	2.7863
H14	4.3946	3.4903	4.0213	5.1725	4.0964	4.1222	2.4712	2.1657	1.7549	3.7882	1.7539	3.1695	2.5962		2.7988	1.0869
C15	3.3032	2.5189	3.9525	4.0946	3.0203	3.3043	2.1464	1.5432	3.5023	1.0865	2.8037	1.0877	1.0870	2.7988		2.5488
C16	3.5488	2.5593	2.9463	4.1241	3.1647	3.0758	2.1536	1.5397	1.0878	3.4974	1.0872	2.8167	2.7863	1.0869	2.5488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.453	O1	C2	C8	120.502
C2	C6	H3	109.398	C2	C6	H4	109.080
C2	C6	H5	112.025	C2	C8	H7	105.005
C2	C8	C15	109.947	C2	C8	C16	112.808
H3	C6	H4	108.842	H3	C6	H5	107.511
H4	C6	H5	109.926	C6	C2	C8	119.044
H7	C8	C15	108.221	H7	C8	C16	109.021
C8	C15	H10	111.142	C8	C15	H12	111.901
C8	C15	H13	109.943	C8	C16	H9	111.538
C8	C16	H11	112.006	C8	C16	H14	109.882
H9	C16	H11	108.078	H9	C16	H14	107.603
H10	C15	H12	108.238	H10	C15	H13	107.935
H11	C16	H14	107.550	H12	C15	H13	107.531
C15	C8	C16	111.534

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

using model chemistry: HF/CEP-121G*

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	-0.387
2	C	0.400
3	H	0.187
4	H	0.207
5	H	0.180
6	C	-0.644
7	H	0.186
8	C	-0.028
9	H	0.181
10	H	0.192
11	H	0.161
12	H	0.154
13	H	0.178
14	H	0.179
15	C	-0.581
16	C	-0.566

	x	y	z	Total
	-2.152	1.828	1.637	3.263
CHELPG
AIM
ESP

	x	y	z
x	8.867	-0.184	-0.144
y	-0.184	8.167	0.338
z	-0.144	0.338	7.789

<r²>	150.247
(<r²>)^1/2	12.258

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

using model chemistry: HF/CEP-121G*

States and conformations

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