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	hartrees
Energy at 0K	-232.230828
Energy at 298.15K
HF Energy	-232.230828
Nuclear repulsion energy	176.218488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3047	7.41
2	A'	3159	3016	18.97
3	A'	3076	2937	23.45
4	A'	3064	2925	7.92
5	A'	3045	2907	16.70
6	A'	1827	1744	172.17
7	A'	1500	1433	11.10
8	A'	1467	1400	25.19
9	A'	1450	1385	2.88
10	A'	1417	1353	8.68
11	A'	1398	1334	69.85
12	A'	1373	1311	9.94
13	A'	1198	1144	61.81
14	A'	1116	1066	0.80
15	A'	1016	970	5.16
16	A'	947	904	6.42
17	A'	779	743	3.36
18	A'	594	567	7.92
19	A'	405	387	3.70
20	A'	246	234	5.60
21	A"	3164	3021	19.10
22	A"	3136	2995	7.42
23	A"	3081	2942	7.44
24	A"	1493	1426	10.15
25	A"	1478	1411	13.35
26	A"	1280	1222	0.05
27	A"	1130	1079	0.12
28	A"	947	904	4.23
29	A"	752	718	3.21
30	A"	475	453	0.01
31	A"	202	193	0.15
32	A"	96	92	0.06
33	A"	47i	45i	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.044	1.643	0.000
C2	0.000	0.551	0.000
C3	0.513	-0.875	0.000
C4	-0.586	-1.924	0.000
O5	-1.188	0.806	0.000
H6	0.560	2.621	0.000
H7	1.691	1.553	0.880
H8	1.691	1.553	-0.880
H9	-0.159	-2.931	0.000
H10	-1.226	-1.819	0.880
H11	-1.226	-1.819	-0.880
H12	1.173	-0.989	-0.871
H13	1.173	-0.989	0.871

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5107	2.5739	3.9215	2.3836	1.0907	1.0958	1.0958	4.7296	4.2325	4.2325	2.7761	2.7761
C2	1.5107		1.5159	2.5433	1.2148	2.1439	2.1530	2.1530	3.4858	2.8099	2.8099	2.1237	2.1237
C3	2.5739	1.5159		1.5184	2.3913	3.4963	2.8384	2.8384	2.1626	2.1653	2.1653	1.0994	1.0994
C4	3.9215	2.5433	1.5184		2.7953	4.6866	4.2474	4.2474	1.0938	1.0932	1.0932	2.1740	2.1740
O5	2.3836	1.2148	2.3913	2.7953		2.5196	3.1011	3.1011	3.8759	2.7687	2.7687	3.0917	3.0917
H6	1.0907	2.1439	3.4963	4.6866	2.5196		1.7869	1.7869	5.5980	4.8657	4.8657	3.7641	3.7641
H7	1.0958	2.1530	2.8384	4.2474	3.1011	1.7869		1.7601	4.9293	4.4583	4.7929	3.1300	2.5942
H8	1.0958	2.1530	2.8384	4.2474	3.1011	1.7869	1.7601		4.9293	4.7929	4.4583	2.5942	3.1300
H9	4.7296	3.4858	2.1626	1.0938	3.8759	5.5980	4.9293	4.9293		1.7745	1.7745	2.5107	2.5107
H10	4.2325	2.8099	2.1653	1.0932	2.7687	4.8657	4.4583	4.7929	1.7745		1.7591	3.0842	2.5391
H11	4.2325	2.8099	2.1653	1.0932	2.7687	4.8657	4.7929	4.4583	1.7745	1.7591		2.5391	3.0842
H12	2.7761	2.1237	1.0994	2.1740	3.0917	3.7641	3.1300	2.5942	2.5107	3.0842	2.5391		1.7425
H13	2.7761	2.1237	1.0994	2.1740	3.0917	3.7641	2.5942	3.1300	2.5107	2.5391	3.0842	1.7425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.518	C1	C2	O5	121.607
C2	C1	H6	109.954	C2	C1	H7	110.367
C2	C1	H8	110.367	C2	C3	C4	113.897
C2	C3	H12	107.520	C2	C3	H13	107.520
C3	C2	O5	121.875	C3	C4	H9	110.712
C3	C4	H10	110.964	C3	C4	H11	110.964
C4	C3	H12	111.285	C4	C3	H13	111.285
H6	C1	H7	109.621	H6	C1	H8	109.621
H7	C1	H8	106.858	H9	C4	H10	108.469
H9	C4	H11	108.469	H10	C4	H11	107.140
H12	C3	H13	104.837

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.579
2	C	0.336
3	C	-0.176
4	C	-0.631
5	O	-0.406
6	H	0.202
7	H	0.182
8	H	0.182
9	H	0.162
10	H	0.184
11	H	0.184
12	H	0.180
13	H	0.180

	x	y	z	Total
	2.945	-0.717	0.000	3.031
CHELPG
AIM
ESP

	x	y	z
x	8.126	0.243	0.000
y	0.243	8.156	0.000
z	0.000	0.000	5.982

<r²>	136.864
(<r²>)^1/2	11.699

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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