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	hartrees
Energy at 0K	-232.198360
Energy at 298.15K	-232.206574
HF Energy	-231.968107
Nuclear repulsion energy	175.772153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3038	9.60
2	A'	3172	3011	22.47
3	A'	3098	2941	20.82
4	A'	3083	2926	7.55
5	A'	3061	2905	15.14
6	A'	1800	1708	107.90
7	A'	1549	1470	7.89
8	A'	1518	1441	18.12
9	A'	1506	1430	2.27
10	A'	1461	1387	4.88
11	A'	1433	1360	39.91
12	A'	1409	1337	11.98
13	A'	1218	1156	70.86
14	A'	1132	1075	1.69
15	A'	1021	969	2.80
16	A'	965	916	8.78
17	A'	777	737	2.26
18	A'	593	563	9.14
19	A'	405	384	4.21
20	A'	252	240	4.99
21	A"	3181	3019	22.13
22	A"	3147	2987	11.45
23	A"	3093	2936	10.72
24	A"	1545	1467	5.87
25	A"	1527	1449	10.19
26	A"	1312	1246	0.10
27	A"	1159	1101	0.29
28	A"	976	926	3.57
29	A"	775	736	3.13
30	A"	476	451	0.07
31	A"	210	200	0.17
32	A"	108	102	0.00
33	A"	19	18	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.042	1.654	0.000
C2	0.000	0.551	0.000
C3	0.523	-0.878	0.000
C4	-0.584	-1.926	0.000
O5	-1.195	0.799	0.000
H6	0.547	2.626	0.000
H7	1.687	1.571	0.881
H8	1.687	1.571	-0.881
H9	-0.162	-2.934	0.000
H10	-1.222	-1.816	0.880
H11	-1.222	-1.816	-0.880
H12	1.180	-0.997	-0.872
H13	1.180	-0.997	0.872

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5175	2.5853	3.9320	2.3951	1.0899	1.0949	1.0949	4.7434	4.2357	4.2357	2.7942	2.7942
C2	1.5175		1.5221	2.5447	1.2207	2.1456	2.1592	2.1592	3.4886	2.8053	2.8053	2.1326	2.1326
C3	2.5853	1.5221		1.5241	2.4011	3.5041	2.8512	2.8512	2.1666	2.1673	2.1673	1.0981	1.0981
C4	3.9320	2.5447	1.5241		2.7922	4.6899	4.2615	4.2615	1.0929	1.0918	1.0918	2.1761	2.1761
O5	2.3951	1.2207	2.4011	2.7922		2.5246	3.1113	3.1113	3.8730	2.7591	2.7591	3.1026	3.1026
H6	1.0899	2.1456	3.5041	4.6899	2.5246		1.7853	1.7853	5.6045	4.8613	4.8613	3.7792	3.7792
H7	1.0949	2.1592	2.8512	4.2615	3.1113	1.7853		1.7611	4.9484	4.4647	4.7991	3.1498	2.6173
H8	1.0949	2.1592	2.8512	4.2615	3.1113	1.7853	1.7611		4.9484	4.7991	4.4647	2.6173	3.1498
H9	4.7434	3.4886	2.1666	1.0929	3.8730	5.6045	4.9484	4.9484		1.7736	1.7736	2.5126	2.5126
H10	4.2357	2.8053	2.1673	1.0918	2.7591	4.8613	4.4647	4.7991	1.7736		1.7591	3.0833	2.5376
H11	4.2357	2.8053	2.1673	1.0918	2.7591	4.8613	4.7991	4.4647	1.7736	1.7591		2.5376	3.0833
H12	2.7942	2.1326	1.0981	2.1761	3.1026	3.7792	3.1498	2.6173	2.5126	3.0833	2.5376		1.7438
H13	2.7942	2.1326	1.0981	2.1761	3.1026	3.7792	2.6173	3.1498	2.5126	2.5376	3.0833	1.7438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.543	C1	C2	O5	121.647
C2	C1	H6	109.658	C2	C1	H7	110.440
C2	C1	H8	110.440	C2	C3	C4	113.310
C2	C3	H12	107.869	C2	C3	H13	107.869
C3	C2	O5	121.810	C3	C4	H9	110.684
C3	C4	H10	110.808	C3	C4	H11	110.808
C4	C3	H12	111.132	C4	C3	H13	111.132
H6	C1	H7	109.596	H6	C1	H8	109.596
H7	C1	H8	107.070	H9	C4	H10	108.548
H9	C4	H11	108.548	H10	C4	H11	107.338
H12	C3	H13	105.124

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

using model chemistry: B2PLYP/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	-0.545
2	C	0.446
3	C	-0.368
4	C	-0.449
5	O	-0.428
6	H	0.187
7	H	0.173
8	H	0.173
9	H	0.147
10	H	0.167
11	H	0.167
12	H	0.165
13	H	0.165

	x	y	z
x	7.005	0.191	0.000
y	0.191	7.097	0.000
z	0.000	0.000	5.278

<r²>	137.154
(<r²>)^1/2	11.711

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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