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	hartrees
Energy at 0K	-232.165290
Energy at 298.15K	-232.173311
HF Energy	-232.165290
Nuclear repulsion energy	174.840631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3056	9.41
2	A'	3079	3028	19.78
3	A'	3003	2954	21.02
4	A'	2984	2935	6.51
5	A'	2958	2909	17.10
6	A'	1757	1728	115.19
7	A'	1481	1456	8.67
8	A'	1447	1423	18.77
9	A'	1430	1407	3.95
10	A'	1390	1367	6.64
11	A'	1357	1335	48.38
12	A'	1335	1313	15.08
13	A'	1163	1143	74.53
14	A'	1087	1070	0.78
15	A'	989	973	4.52
16	A'	917	901	9.85
17	A'	748	735	3.80
18	A'	572	563	5.97
19	A'	391	384	3.93
20	A'	242	238	5.00
21	A"	3083	3033	19.57
22	A"	3048	2998	9.29
23	A"	2989	2940	9.67
24	A"	1476	1451	7.20
25	A"	1456	1432	10.95
26	A"	1251	1231	0.01
27	A"	1101	1083	0.33
28	A"	925	910	5.25
29	A"	736	724	3.41
30	A"	458	450	0.12
31	A"	193	189	0.18
32	A"	101	100	0.02
33	A"	19	19	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.076	1.644	0.000
C2	0.000	0.557	0.000
C3	0.510	-0.889	0.000
C4	-0.612	-1.929	0.000
O5	-1.192	0.824	0.000
H6	0.600	2.635	0.000
H7	1.728	1.548	0.886
H8	1.728	1.548	-0.886
H9	-0.198	-2.951	0.000
H10	-1.255	-1.814	0.887
H11	-1.255	-1.814	-0.887
H12	1.172	-1.018	-0.878
H13	1.172	-1.018	0.878

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5295	2.5954	3.9520	2.4109	1.0993	1.1044	1.1044	4.7679	4.2630	4.2630	2.8047	2.8047
C2	1.5295		1.5330	2.5603	1.2212	2.1634	2.1801	2.1801	3.5129	2.8248	2.8248	2.1507	2.1507
C3	2.5954	1.5330		1.5304	2.4146	3.5253	2.8649	2.8649	2.1798	2.1809	2.1809	1.1075	1.1075
C4	3.9520	2.5603	1.5304		2.8138	4.7229	4.2841	4.2841	1.1022	1.1013	1.1013	2.1880	2.1880
O5	2.4109	1.2212	2.4146	2.8138		2.5476	3.1354	3.1354	3.9035	2.7836	2.7836	3.1231	3.1231
H6	1.0993	2.1634	3.5253	4.7229	2.5476		1.7994	1.7994	5.6425	4.9010	4.9010	3.8005	3.8005
H7	1.1044	2.1801	2.8649	4.2841	3.1354	1.7994		1.7727	4.9731	4.4940	4.8312	3.1632	2.6255
H8	1.1044	2.1801	2.8649	4.2841	3.1354	1.7994	1.7727		4.9731	4.8312	4.4940	2.6255	3.1632
H9	4.7679	3.5129	2.1798	1.1022	3.9035	5.6425	4.9731	4.9731		1.7880	1.7880	2.5266	2.5266
H10	4.2630	2.8248	2.1809	1.1013	2.7836	4.9010	4.4940	4.8312	1.7880		1.7738	3.1049	2.5545
H11	4.2630	2.8248	2.1809	1.1013	2.7836	4.9010	4.8312	4.4940	1.7880	1.7738		2.5545	3.1049
H12	2.8047	2.1507	1.1075	2.1880	3.1231	3.8005	3.1632	2.6255	2.5266	3.1049	2.5545		1.7560
H13	2.8047	2.1507	1.1075	2.1880	3.1231	3.8005	2.6255	3.1632	2.5266	2.5545	3.1049	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.875	C1	C2	O5	122.037
C2	C1	H6	109.681	C2	C1	H7	110.694
C2	C1	H8	110.694	C2	C3	C4	113.396
C2	C3	H12	107.991	C2	C3	H13	107.991
C3	C2	O5	122.088	C3	C4	H9	110.737
C3	C4	H10	110.882	C3	C4	H11	110.882
C4	C3	H12	111.072	C4	C3	H13	111.072
H6	C1	H7	109.483	H6	C1	H8	109.483
H7	C1	H8	106.755	H9	C4	H10	108.474
H9	C4	H11	108.474	H10	C4	H11	107.276
H12	C3	H13	104.900

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

using model chemistry: PBEPBEultrafine/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	-0.570
2	C	0.429
3	C	-0.379
4	C	-0.476
5	O	-0.401
6	H	0.191
7	H	0.180
8	H	0.180
9	H	0.153
10	H	0.175
11	H	0.175
12	H	0.171
13	H	0.171

	x	y	z	Total
	2.537	-0.567	0.000	2.599
CHELPG
AIM
ESP

	x	y	z
x	7.306	0.285	0.000
y	0.285	7.618	0.001
z	0.000	0.001	5.430

<r²>	138.120
(<r²>)^1/2	11.752

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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