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	hartrees
Energy at 0K	-232.354221
Energy at 298.15K
HF Energy	-232.054921
Nuclear repulsion energy	176.373412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3040	9.37
2	A'	3138	3011	20.65
3	A'	3068	2943	21.61
4	A'	3056	2932	8.53
5	A'	3038	2915	15.16
6	A'	1773	1701	127.21
7	A'	1514	1452	7.76
8	A'	1480	1420	21.30
9	A'	1465	1405	4.20
10	A'	1426	1368	5.39
11	A'	1399	1342	45.68
12	A'	1380	1324	10.94
13	A'	1199	1151	66.47
14	A'	1116	1071	1.27
15	A'	1009	968	2.75
16	A'	948	910	11.99
17	A'	768	737	3.31
18	A'	591	567	8.77
19	A'	402	386	3.92
20	A'	249	239	4.96
21	A"	3144	3016	21.88
22	A"	3117	2991	9.66
23	A"	3066	2942	7.82
24	A"	1507	1446	7.42
25	A"	1492	1431	9.02
26	A"	1294	1241	0.04
27	A"	1140	1094	0.12
28	A"	959	920	2.79
29	A"	760	729	2.56
30	A"	475	455	0.08
31	A"	204	196	0.18
32	A"	104	100	0.08
33	A"	24i	23i	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.064	1.633	0.000
C2	0.000	0.553	0.000
C3	0.507	-0.880	0.000
C4	-0.606	-1.918	0.000
O5	-1.180	0.818	0.000
H6	0.593	2.611	0.000
H7	1.705	1.533	0.877
H8	1.705	1.533	-0.877
H9	-0.191	-2.924	0.000
H10	-1.240	-1.806	0.876
H11	-1.240	-1.806	-0.876
H12	1.159	-1.002	-0.869
H13	1.159	-1.002	0.869

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5162	2.5740	3.9237	2.3872	1.0855	1.0903	1.0903	4.7264	4.2309	4.2309	2.7761	2.7761
C2	1.5162		1.5200	2.5438	1.2090	2.1417	2.1530	2.1530	3.4820	2.8051	2.8051	2.1251	2.1251
C3	2.5740	1.5200		1.5217	2.3933	3.4920	2.8333	2.8333	2.1597	2.1627	2.1627	1.0932	1.0932
C4	3.9237	2.5438	1.5217		2.7950	4.6846	4.2446	4.2446	1.0886	1.0875	1.0875	2.1700	2.1700
O5	2.3872	1.2090	2.3933	2.7950		2.5214	3.0982	3.0982	3.8703	2.7667	2.7667	3.0881	3.0881
H6	1.0855	2.1417	3.4920	4.6846	2.5214		1.7791	1.7791	5.5900	4.8615	4.8615	3.7588	3.7588
H7	1.0903	2.1530	2.8333	4.2446	3.0982	1.7791		1.7538	4.9222	4.4519	4.7847	3.1262	2.5934
H8	1.0903	2.1530	2.8333	4.2446	3.0982	1.7791	1.7538		4.9222	4.7847	4.4519	2.5934	3.1262
H9	4.7264	3.4820	2.1597	1.0886	3.8703	5.5900	4.9222	4.9222		1.7663	1.7663	2.5041	2.5041
H10	4.2309	2.8051	2.1627	1.0875	2.7667	4.8615	4.4519	4.7847	1.7663		1.7528	3.0737	2.5301
H11	4.2309	2.8051	2.1627	1.0875	2.7667	4.8615	4.7847	4.4519	1.7663	1.7528		2.5301	3.0737
H12	2.7761	2.1251	1.0932	2.1700	3.0881	3.7588	3.1262	2.5934	2.5041	3.0737	2.5301		1.7378
H13	2.7761	2.1251	1.0932	2.1700	3.0881	3.7588	2.5934	3.1262	2.5041	2.5301	3.0737	1.7378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.939	C1	C2	O5	121.915
C2	C1	H6	109.705	C2	C1	H7	110.314
C2	C1	H8	110.314	C2	C3	C4	113.505
C2	C3	H12	107.706	C2	C3	H13	107.706
C3	C2	O5	122.146	C3	C4	H9	110.562
C3	C4	H10	110.869	C3	C4	H11	110.869
C4	C3	H12	111.115	C4	C3	H13	111.115
H6	C1	H7	109.699	H6	C1	H8	109.699
H7	C1	H8	107.071	H9	C4	H10	108.519
H9	C4	H11	108.519	H10	C4	H11	107.398
H12	C3	H13	105.281

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

using model chemistry: B2PLYP/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	-0.299
2	C	0.239
3	C	-0.190
4	C	-0.294
5	O	-0.306
6	H	0.125
7	H	0.102
8	H	0.102
9	H	0.098
10	H	0.106
11	H	0.106
12	H	0.105
13	H	0.105

	x	y	z
x	7.942	0.414	0.000
y	0.414	8.382	0.000
z	0.000	0.000	6.085

<r²>	136.724
(<r²>)^1/2	11.693

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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