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	hartrees
Energy at 0K	-230.998048
Energy at 298.15K	-231.006544
HF Energy	-230.998048
Nuclear repulsion energy	176.950287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3322	2985	15.52
2	A'	3283	2950	35.25
3	A'	3220	2894	27.98
4	A'	3210	2884	18.30
5	A'	3192	2868	17.50
6	A'	2016	1811	198.08
7	A'	1644	1477	7.85
8	A'	1614	1451	15.42
9	A'	1607	1444	0.46
10	A'	1571	1412	6.31
11	A'	1553	1395	34.45
12	A'	1525	1370	6.35
13	A'	1302	1170	75.32
14	A'	1208	1085	3.96
15	A'	1072	964	1.33
16	A'	1034	929	8.24
17	A'	827	743	0.53
18	A'	636	571	17.06
19	A'	428	385	4.88
20	A'	267	240	5.58
21	A"	3299	2964	36.49
22	A"	3265	2933	21.68
23	A"	3219	2892	14.19
24	A"	1640	1473	4.65
25	A"	1623	1458	9.33
26	A"	1409	1266	0.19
27	A"	1251	1124	0.58
28	A"	1049	942	2.60
29	A"	826	742	3.10
30	A"	516	464	1.52
31	A"	234	211	0.18
32	A"	111	99	0.16
33	A"	31	28	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.054	1.640	0.000
C2	0.000	0.552	0.000
C3	0.505	-0.880	0.000
C4	-0.608	-1.920	0.000
O5	-1.164	0.813	0.000
H6	0.577	2.610	0.000
H7	1.692	1.549	0.875
H8	1.692	1.549	-0.875
H9	-0.189	-2.921	0.000
H10	-1.239	-1.813	0.874
H11	-1.239	-1.813	-0.874
H12	1.153	-1.006	-0.866
H13	1.153	-1.006	0.866

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5147	2.5787	3.9290	2.3670	1.0811	1.0861	1.0861	4.7277	4.2363	4.2363	2.7852	2.7852
C2	1.5147		1.5185	2.5460	1.1925	2.1372	2.1499	2.1499	3.4787	2.8097	2.8097	2.1225	2.1225
C3	2.5787	1.5185		1.5239	2.3772	3.4905	2.8414	2.8414	2.1566	2.1629	2.1629	1.0885	1.0885
C4	3.9290	2.5460	1.5239		2.7890	4.6827	4.2535	4.2535	1.0850	1.0832	1.0832	2.1648	2.1648
O5	2.3670	1.1925	2.3772	2.7890		2.5020	3.0760	3.0760	3.8591	2.7688	2.7688	3.0695	3.0695
H6	1.0811	2.1372	3.4905	4.6827	2.5020		1.7698	1.7698	5.5842	4.8608	4.8608	3.7620	3.7620
H7	1.0861	2.1499	2.8414	4.2535	3.0760	1.7698		1.7491	4.9288	4.4607	4.7911	3.1382	2.6112
H8	1.0861	2.1499	2.8414	4.2535	3.0760	1.7698	1.7491		4.9288	4.7911	4.4607	2.6112	3.1382
H9	4.7277	3.4787	2.1566	1.0850	3.8591	5.5842	4.9288	4.9288		1.7585	1.7585	2.4944	2.4944
H10	4.2363	2.8097	2.1629	1.0832	2.7688	4.8608	4.4607	4.7911	1.7585		1.7478	3.0659	2.5243
H11	4.2363	2.8097	2.1629	1.0832	2.7688	4.8608	4.7911	4.4607	1.7585	1.7478		2.5243	3.0659
H12	2.7852	2.1225	1.0885	2.1648	3.0695	3.7620	3.1382	2.6112	2.4944	3.0659	2.5243		1.7323
H13	2.7852	2.1225	1.0885	2.1648	3.0695	3.7620	2.6112	3.1382	2.4944	2.5243	3.0659	1.7323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.454	C1	C2	O5	121.477
C2	C1	H6	109.713	C2	C1	H7	110.418
C2	C1	H8	110.418	C2	C3	C4	113.620
C2	C3	H12	107.866	C2	C3	H13	107.866
C3	C2	O5	122.069	C3	C4	H9	110.382
C3	C4	H10	110.992	C3	C4	H11	110.992
C4	C3	H12	110.826	C4	C3	H13	110.826
H6	C1	H7	109.496	H6	C1	H8	109.496
H7	C1	H8	107.260	H9	C4	H10	108.401
H9	C4	H11	108.401	H10	C4	H11	107.567
H12	C3	H13	105.448

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

using model chemistry: HF/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	-0.574
2	C	0.526
3	C	-0.416
4	C	-0.470
5	O	-0.520
6	H	0.208
7	H	0.183
8	H	0.183
9	H	0.160
10	H	0.179
11	H	0.179
12	H	0.181
13	H	0.181

	x	y	z	Total
	2.919	-0.691	0.000	3.000
CHELPG
AIM
ESP

	x	y	z
x	6.733	0.122	0.000
y	0.122	6.631	0.000
z	0.000	0.000	5.187

<r²>	136.468
(<r²>)^1/2	11.682

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

using model chemistry: HF/6-31G*

States and conformations

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