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	hartrees
Energy at 0K	-271.644184
Energy at 298.15K	-271.654607
HF Energy	-271.644184
Nuclear repulsion energy	236.200217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3038	6.36
2	A'	3160	2993	28.49
3	A'	3097	2933	17.08
4	A'	3088	2924	2.74
5	A'	3070	2907	22.13
6	A'	3056	2894	10.58
7	A'	1880	1780	142.40
8	A'	1533	1452	4.29
9	A'	1514	1434	2.78
10	A'	1498	1419	15.79
11	A'	1483	1405	2.44
12	A'	1438	1362	19.11
13	A'	1431	1355	49.27
14	A'	1413	1338	12.61
15	A'	1337	1266	17.62
16	A'	1203	1139	56.69
17	A'	1149	1088	0.21
18	A'	1082	1024	0.20
19	A'	975	923	2.30
20	A'	927	878	7.33
21	A'	844	799	0.61
22	A'	604	572	13.93
23	A'	397	376	1.10
24	A'	348	329	3.20
25	A'	180	170	4.57
26	A"	3155	2988	11.99
27	A"	3149	2982	43.26
28	A"	3127	2961	0.64
29	A"	3089	2925	7.05
30	A"	1528	1447	6.48
31	A"	1509	1429	12.44
32	A"	1333	1262	0.18
33	A"	1261	1194	0.01
34	A"	1154	1093	1.20
35	A"	986	934	0.84
36	A"	840	796	0.38
37	A"	728	689	3.87
38	A"	476	451	0.09
39	A"	235	222	0.02
40	A"	129	122	0.04
41	A"	91	86	0.64
42	A"	12	12	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	-2.425	1.313	0.000
C2	-1.453	0.136	0.000
C3	0.000	0.591	0.000
C4	0.989	-0.562	0.000
C5	2.459	-0.195	0.000
O6	0.620	-1.715	0.000
H7	-3.463	0.971	0.000
H8	-2.280	1.944	0.884
H9	-2.280	1.944	-0.884
H10	-1.625	-0.501	0.873
H11	-1.625	-0.501	-0.873
H12	0.214	1.225	-0.873
H13	0.214	1.225	0.873
H14	3.065	-1.102	0.000
H15	2.699	0.409	-0.881
H16	2.699	0.409	0.881

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5259	2.5300	3.8950	5.1117	4.2947	1.0935	1.0955	1.0955	2.1669	2.1669	2.7815	2.7815	5.9975	5.2774	5.2774
C2	1.5259		1.5229	2.5403	3.9266	2.7802	2.1764	2.1755	2.1755	1.0951	1.0951	2.1745	2.1745	4.6849	4.2539	4.2539
C3	2.5300	1.5229		1.5196	2.5820	2.3886	3.4842	2.7949	2.7949	2.1442	2.1442	1.0999	1.0999	3.5016	2.8453	2.8453
C4	3.8950	2.5403	1.5196		1.5154	1.2102	4.7090	4.2133	4.2133	2.7565	2.7565	2.1344	2.1344	2.1450	2.1554	2.1554
C5	5.1117	3.9266	2.5820	1.5154		2.3855	6.0364	5.2748	5.2748	4.1876	4.1876	2.7961	2.7961	1.0903	1.0952	1.0952
O6	4.2947	2.7802	2.3886	1.2102	2.3855		4.8881	4.7525	4.7525	2.6976	2.6976	3.0935	3.0935	2.5201	3.1001	3.1001
H7	1.0935	2.1764	3.4842	4.7090	6.0364	4.8881		1.7685	1.7685	2.5122	2.5122	3.7887	3.7887	6.8495	6.2507	6.2507
H8	1.0955	2.1755	2.7949	4.2133	5.2748	4.7525	1.7685		1.7678	2.5319	3.0820	3.1354	2.5966	6.2155	5.5017	5.2110
H9	1.0955	2.1755	2.7949	4.2133	5.2748	4.7525	1.7685	1.7678		3.0820	2.5319	2.5966	3.1354	6.2155	5.2110	5.5017
H10	2.1669	1.0951	2.1442	2.7565	4.1876	2.6976	2.5122	2.5319	3.0820		1.7467	3.0682	2.5223	4.8080	4.7546	4.4191
H11	2.1669	1.0951	2.1442	2.7565	4.1876	2.6976	2.5122	3.0820	2.5319	1.7467		2.5223	3.0682	4.8080	4.4191	4.7546
H12	2.7815	2.1745	1.0999	2.1344	2.7961	3.0935	3.7887	3.1354	2.5966	3.0682	2.5223		1.7470	3.7816	2.6152	3.1492
H13	2.7815	2.1745	1.0999	2.1344	2.7961	3.0935	3.7887	2.5966	3.1354	2.5223	3.0682	1.7470		3.7816	3.1492	2.6152
H14	5.9975	4.6849	3.5016	2.1450	1.0903	2.5201	6.8495	6.2155	6.2155	4.8080	4.8080	3.7816	3.7816		1.7871	1.7871
H15	5.2774	4.2539	2.8453	2.1554	1.0952	3.1001	6.2507	5.5017	5.2110	4.7546	4.4191	2.6152	3.1492	1.7871		1.7621
H16	5.2774	4.2539	2.8453	2.1554	1.0952	3.1001	6.2507	5.2110	5.5017	4.4191	4.7546	3.1492	2.6152	1.7871	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.161	C1	C2	H10	110.459
C1	C2	H11	110.459	C2	C1	H7	111.308
C2	C1	H8	111.112	C2	C1	H9	111.112
C2	C3	C4	113.215	C2	C3	H12	110.978
C2	C3	H13	110.978	C3	C2	H10	108.876
C3	C2	H11	108.876	C3	C4	C5	116.584
C3	C4	O6	121.678	C4	C3	H12	108.069
C4	C3	H13	108.069	C4	C5	H14	109.728
C4	C5	H15	110.268	C4	C5	H16	110.268
C5	C4	O6	121.738	H7	C1	H8	107.783
H7	C1	H9	107.783	H8	C1	H9	107.572
H10	C2	H11	105.790	H12	C3	H13	105.155
H14	C5	H15	109.711	H14	C5	H16	109.711
H15	C5	H16	107.116

All results from a given calculation for C₅H₁₀O (2-Pentanone)

using model chemistry: M06-2X/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	-0.484
2	C	-0.285
3	C	-0.386
4	C	0.441
5	C	-0.564
6	O	-0.439
7	H	0.166
8	H	0.154
9	H	0.154
10	H	0.170
11	H	0.170
12	H	0.171
13	H	0.171
14	H	0.198
15	H	0.182
16	H	0.182

	x	y	z	Total
	0.737	2.513	0.000	2.618
CHELPG
AIM
ESP

	x	y	z
x	9.135	-0.256	0.000
y	-0.256	8.352	0.000
z	0.000	0.000	6.683

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (2-Pentanone)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (2-Pentanone)