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	hartrees
Energy at 0K	-232.564586
Energy at 298.15K
HF Energy	-232.564586
Nuclear repulsion energy	176.112018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3035	9.94
2	A'	3103	3002	20.56
3	A'	3042	2943	23.13
4	A'	3031	2932	8.22
5	A'	3008	2911	17.19
6	A'	1779	1721	164.74
7	A'	1501	1452	7.89
8	A'	1468	1420	23.86
9	A'	1452	1405	4.31
10	A'	1419	1373	5.36
11	A'	1389	1343	40.23
12	A'	1372	1327	12.96
13	A'	1188	1149	70.25
14	A'	1107	1071	1.70
15	A'	1000	968	2.07
16	A'	939	909	15.07
17	A'	759	734	3.72
18	A'	588	569	8.20
19	A'	402	389	3.72
20	A'	247	239	5.34
21	A"	3110	3009	22.45
22	A"	3083	2982	9.28
23	A"	3029	2931	7.44
24	A"	1493	1445	7.70
25	A"	1478	1430	8.99
26	A"	1287	1245	0.01
27	A"	1135	1098	0.21
28	A"	955	924	3.08
29	A"	756	731	2.82
30	A"	475	460	0.14
31	A"	200	193	0.18
32	A"	100	97	0.19
33	A"	12i	12i	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.069	1.634	0.000
C2	0.000	0.556	0.000
C3	0.500	-0.883	0.000
C4	-0.610	-1.928	0.000
O5	-1.176	0.829	0.000
H6	0.604	2.616	0.000
H7	1.711	1.532	0.877
H8	1.711	1.532	-0.877
H9	-0.189	-2.933	0.000
H10	-1.246	-1.822	0.877
H11	-1.246	-1.822	-0.877
H12	1.154	-1.005	-0.869
H13	1.154	-1.005	0.869

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5181	2.5801	3.9378	2.3850	1.0869	1.0918	1.0918	4.7371	4.2511	4.2511	2.7798	2.7798
C2	1.5181		1.5231	2.5579	1.2069	2.1469	2.1563	2.1563	3.4945	2.8243	2.8243	2.1272	2.1272
C3	2.5801	1.5231		1.5246	2.3949	3.5005	2.8404	2.8404	2.1631	2.1679	2.1679	1.0945	1.0945
C4	3.9378	2.5579	1.5246		2.8140	4.7037	4.2579	4.2579	1.0901	1.0888	1.0888	2.1722	2.1722
O5	2.3850	1.2069	2.3949	2.8140		2.5227	3.0980	3.0980	3.8893	2.7927	2.7927	3.0898	3.0898
H6	1.0869	2.1469	3.5005	4.7037	2.5227		1.7804	1.7804	5.6059	4.8877	4.8877	3.7648	3.7648
H7	1.0918	2.1563	2.8404	4.2579	3.0980	1.7804		1.7548	4.9314	4.4714	4.8033	3.1302	2.5979
H8	1.0918	2.1563	2.8404	4.2579	3.0980	1.7804	1.7548		4.9314	4.8033	4.4714	2.5979	3.1302
H9	4.7371	3.4945	2.1631	1.0901	3.8893	5.6059	4.9314	4.9314		1.7674	1.7674	2.5049	2.5049
H10	4.2511	2.8243	2.1679	1.0888	2.7927	4.8877	4.4714	4.8033	1.7674		1.7546	3.0784	2.5354
H11	4.2511	2.8243	2.1679	1.0888	2.7927	4.8877	4.8033	4.4714	1.7674	1.7546		2.5354	3.0784
H12	2.7798	2.1272	1.0945	2.1722	3.0898	3.7648	3.1302	2.5979	2.5049	3.0784	2.5354		1.7373
H13	2.7798	2.1272	1.0945	2.1722	3.0898	3.7648	2.5979	3.1302	2.5049	2.5354	3.0784	1.7373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.074	C1	C2	O5	121.723
C2	C1	H6	109.903	C2	C1	H7	110.357
C2	C1	H8	110.357	C2	C3	C4	114.132
C2	C3	H12	107.587	C2	C3	H13	107.587
C3	C2	O5	122.203	C3	C4	H9	110.540
C3	C4	H10	110.999	C3	C4	H11	110.999
C4	C3	H12	111.000	C4	C3	H13	111.000
H6	C1	H7	109.609	H6	C1	H8	109.609
H7	C1	H8	106.957	H9	C4	H10	108.412
H9	C4	H11	108.412	H10	C4	H11	107.363
H12	C3	H13	105.055

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	C	-0.627
2	C	0.617
3	C	-0.175
4	C	-0.678
5	O	-0.708
6	H	0.195
7	H	0.223
8	H	0.223
9	H	0.182
10	H	0.194
11	H	0.194
12	H	0.181
13	H	0.181

	x	y	z	Total
	2.840	-0.742	0.000	2.936
CHELPG
AIM
ESP

	x	y	z
x	8.607	0.433	0.000
y	0.433	9.094	0.000
z	0.000	0.000	6.558

<r²>	137.481
(<r²>)^1/2	11.725

All results from a given calculation for CH3COCH2CH3 (2-Butanone)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)