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	hartrees
Energy at 0K	-232.358183
Energy at 298.15K
HF Energy	-232.358183
Nuclear repulsion energy	174.021497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3056	13.73
2	A'	3050	3025	26.44
3	A'	2987	2963	24.38
4	A'	2967	2943	9.36
5	A'	2938	2914	18.76
6	A'	1729	1715	111.58
7	A'	1492	1480	6.57
8	A'	1459	1448	15.77
9	A'	1444	1432	4.18
10	A'	1400	1389	3.52
11	A'	1366	1355	25.02
12	A'	1339	1328	14.30
13	A'	1156	1147	83.26
14	A'	1083	1074	1.84
15	A'	975	967	1.52
16	A'	912	904	16.59
17	A'	730	724	3.31
18	A'	567	562	6.33
19	A'	389	386	3.79
20	A'	242	240	4.74
21	A"	3057	3032	27.32
22	A"	3019	2994	15.02
23	A"	2960	2936	13.31
24	A"	1487	1475	4.95
25	A"	1469	1457	8.63
26	A"	1258	1248	0.06
27	A"	1108	1099	0.28
28	A"	934	926	3.85
29	A"	742	736	2.90
30	A"	458	454	0.00
31	A"	197	195	0.19
32	A"	103	103	0.03
33	A"	28i	28i	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.083	1.654	0.000
C2	0.000	0.562	0.000
C3	0.507	-0.895	0.000
C4	-0.618	-1.947	0.000
O5	-1.193	0.836	0.000
H6	0.612	2.646	0.000
H7	1.735	1.558	0.886
H8	1.735	1.558	-0.886
H9	-0.199	-2.966	0.000
H10	-1.261	-1.837	0.886
H11	-1.261	-1.837	-0.886
H12	1.170	-1.025	-0.877
H13	1.170	-1.025	0.877

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5381	2.6128	3.9820	2.4183	1.0987	1.1041	1.1041	4.7941	4.2970	4.2970	2.8202	2.8202
C2	1.5381		1.5425	2.5835	1.2236	2.1721	2.1884	2.1884	3.5333	2.8511	2.8511	2.1580	2.1580
C3	2.6128	1.5425		1.5401	2.4258	3.5425	2.8828	2.8828	2.1880	2.1908	2.1908	1.1070	1.1070
C4	3.9820	2.5835	1.5401		2.8413	4.7545	4.3135	4.3135	1.1019	1.1007	1.1007	2.1940	2.1940
O5	2.4183	1.2236	2.4258	2.8413		2.5559	3.1431	3.1431	3.9294	2.8164	2.8164	3.1327	3.1327
H6	1.0987	2.1721	3.5425	4.7545	2.5559		1.7973	1.7973	5.6702	4.9384	4.9384	3.8157	3.8157
H7	1.1041	2.1884	2.8828	4.3135	3.1431	1.7973		1.7716	4.9993	4.5282	4.8626	3.1784	2.6447
H8	1.1041	2.1884	2.8828	4.3135	3.1431	1.7973	1.7716		4.9993	4.8626	4.5282	2.6447	3.1784
H9	4.7941	3.5333	2.1880	1.1019	3.9294	5.6702	4.9993	4.9993		1.7859	1.7859	2.5314	2.5314
H10	4.2970	2.8511	2.1908	1.1007	2.8164	4.9384	4.5282	4.8626	1.7859		1.7725	3.1109	2.5629
H11	4.2970	2.8511	2.1908	1.1007	2.8164	4.9384	4.8626	4.5282	1.7859	1.7725		2.5629	3.1109
H12	2.8202	2.1580	1.1070	2.1940	3.1327	3.8157	3.1784	2.6447	2.5314	3.1109	2.5629		1.7543
H13	2.8202	2.1580	1.1070	2.1940	3.1327	3.8157	2.6447	3.1784	2.5314	2.5629	3.1109	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.023	C1	C2	O5	121.840
C2	C1	H6	109.811	C2	C1	H7	110.772
C2	C1	H8	110.772	C2	C3	C4	113.877
C2	C3	H12	107.946	C2	C3	H13	107.946
C3	C2	O5	122.137	C3	C4	H9	110.730
C3	C4	H10	111.021	C3	C4	H11	111.021
C4	C3	H12	110.900	C4	C3	H13	110.900
H6	C1	H7	109.362	H6	C1	H8	109.362
H7	C1	H8	106.699	H9	C4	H10	108.348
H9	C4	H11	108.348	H10	C4	H11	107.246
H12	C3	H13	104.814

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

using model chemistry: BLYP/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	C	-0.486
2	C	0.435
3	C	-0.307
4	C	-0.393
5	O	-0.410
6	H	0.162
7	H	0.152
8	H	0.152
9	H	0.124
10	H	0.146
11	H	0.146
12	H	0.139
13	H	0.139

	x	y	z	Total
	2.510	-0.584	0.000	2.577
CHELPG
AIM
ESP

	x	y	z
x	7.295	0.285	0.000
y	0.285	7.636	0.000
z	0.000	0.000	5.428

<r²>	139.704
(<r²>)^1/2	11.820

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

using model chemistry: BLYP/6-31G*

States and conformations

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