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	hartrees
Energy at 0K	-271.809810
Energy at 298.15K
HF Energy	-271.809810
Nuclear repulsion energy	238.003251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	3011	34.27
2	A₁	3054	2944	1.79
3	A₁	3027	2919	30.55
4	A₁	1786	1722	138.69
5	A₁	1504	1450	8.15
6	A₁	1468	1416	18.05
7	A₁	1421	1370	11.38
8	A₁	1357	1309	6.85
9	A₁	1115	1075	2.39
10	A₁	1021	985	2.06
11	A₁	781	753	1.98
12	A₁	407	392	0.48
13	A₁	193	186	0.93
14	A₂	3131	3019	0.00
15	A₂	3044	2935	0.00
16	A₂	1496	1443	0.00
17	A₂	1263	1217	0.00
18	A₂	1003	967	0.00
19	A₂	713	688	0.00
20	A₂	202	195	0.00
21	A₂	22	21	0.00
22	B₁	3132	3019	47.43
23	B₁	3056	2946	20.89
24	B₁	1497	1443	16.02
25	B₁	1307	1260	1.14
26	B₁	1140	1099	0.20
27	B₁	824	794	9.65
28	B₁	466	449	0.00
29	B₁	182	176	0.25
30	B₁	66	64	0.32
31	B₂	3123	3011	13.35
32	B₂	3053	2944	54.01
33	B₂	3017	2909	13.33
34	B₂	1504	1450	11.40
35	B₂	1455	1403	2.47
36	B₂	1421	1370	1.27
37	B₂	1388	1338	29.72
38	B₂	1138	1097	60.80
39	B₂	1012	976	10.90
40	B₂	963	928	21.70
41	B₂	620	598	3.31
42	B₂	305	294	11.91

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.293
C2	0.000	0.000	0.073
C3	0.000	1.297	-0.730
C4	0.000	-1.297	-0.730
C5	0.000	2.563	0.125
C6	0.000	-2.563	0.125
H7	0.872	1.273	-1.399
H8	-0.872	1.273	-1.399
H9	-0.872	-1.273	-1.399
H10	0.872	-1.273	-1.399
H11	0.000	3.454	-0.510
H12	-0.880	2.599	0.773
H13	0.880	2.599	0.773
H14	0.000	-3.454	-0.510
H15	0.880	-2.599	0.773
H16	-0.880	-2.599	0.773

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2194	2.4026	2.4026	2.8162	2.8162	3.1030	3.1030	3.1030	3.1030	3.8963	2.7930	2.7930	3.8963	2.7930	2.7930
C2	1.2194		1.5254	1.5254	2.5634	2.5634	2.1333	2.1333	2.1333	2.1333	3.5032	2.8319	2.8319	3.5032	2.8319	2.8319
C3	2.4026	1.5254		2.5934	1.5279	3.9532	1.0996	1.0996	2.7954	2.7954	2.1688	2.1747	2.1747	4.7561	4.2673	4.2673
C4	2.4026	1.5254	2.5934		3.9532	1.5279	2.7954	2.7954	1.0996	1.0996	4.7561	4.2673	4.2673	2.1688	2.1747	2.1747
C5	2.8162	2.5634	1.5279	3.9532		5.1257	2.1788	2.1788	4.2192	4.2192	1.0945	1.0936	1.0936	6.0505	5.2763	5.2763
C6	2.8162	2.5634	3.9532	1.5279	5.1257		4.2192	4.2192	2.1788	2.1788	6.0505	5.2763	5.2763	1.0945	1.0936	1.0936
H7	3.1030	2.1333	1.0996	2.7954	2.1788	4.2192		1.7443	3.0870	2.5470	2.5114	3.0897	2.5445	4.8891	4.4400	4.7734
H8	3.1030	2.1333	1.0996	2.7954	2.1788	4.2192	1.7443		2.5470	3.0870	2.5114	2.5445	3.0897	4.8891	4.7734	4.4400
H9	3.1030	2.1333	2.7954	1.0996	4.2192	2.1788	3.0870	2.5470		1.7443	4.8891	4.4400	4.7734	2.5114	3.0897	2.5445
H10	3.1030	2.1333	2.7954	1.0996	4.2192	2.1788	2.5470	3.0870	1.7443		4.8891	4.7734	4.4400	2.5114	2.5445	3.0897
H11	3.8963	3.5032	2.1688	4.7561	1.0945	6.0505	2.5114	2.5114	4.8891	4.8891		1.7753	1.7753	6.9085	6.2500	6.2500
H12	2.7930	2.8319	2.1747	4.2673	1.0936	5.2763	3.0897	2.5445	4.4400	4.7734	1.7753		1.7610	6.2500	5.4883	5.1981
H13	2.7930	2.8319	2.1747	4.2673	1.0936	5.2763	2.5445	3.0897	4.7734	4.4400	1.7753	1.7610		6.2500	5.1981	5.4883
H14	3.8963	3.5032	4.7561	2.1688	6.0505	1.0945	4.8891	4.8891	2.5114	2.5114	6.9085	6.2500	6.2500		1.7753	1.7753
H15	2.7930	2.8319	4.2673	2.1747	5.2763	1.0936	4.4400	4.7734	3.0897	2.5445	6.2500	5.4883	5.1981	1.7753		1.7610
H16	2.7930	2.8319	4.2673	2.1747	5.2763	1.0936	4.7734	4.4400	2.5445	3.0897	6.2500	5.1981	5.4883	1.7753	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.778	O1	C2	C4	121.778
C2	C3	C5	114.187	C2	C3	H7	107.613
C2	C3	H8	107.613	C2	C4	C6	114.187
C2	C4	H9	107.613	C2	C4	H10	107.613
C3	C2	C4	116.444	C3	C5	H11	110.496
C3	C5	H12	111.030	C3	C5	H13	111.030
C4	C6	H14	110.496	C4	C6	H15	111.030
C4	C6	H16	111.030	C5	C3	H7	110.986
C5	C3	H8	110.986	C6	C4	H9	110.986
C6	C4	H10	110.986	H7	C3	H8	104.966
H9	C4	H10	104.966	H11	C5	H12	108.460
H11	C5	H13	108.460	H12	C5	H13	107.250
H14	C6	H15	108.460	H14	C6	H16	108.460
H15	C6	H16	107.250

All results from a given calculation for C₅H₁₀O (3-Pentanone)

using model chemistry: B3LYP/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	O	-0.418
2	C	0.166
3	C	-0.025
4	C	-0.025
5	C	-0.634
6	C	-0.634
7	H	0.158
8	H	0.158
9	H	0.158
10	H	0.158
11	H	0.140
12	H	0.164
13	H	0.164
14	H	0.140
15	H	0.164
16	H	0.164

	x	y	z	Total
	0.000	0.000	-2.886	2.886
CHELPG
AIM
ESP	0.003	0.000	-2.855	2.855

<r²>	217.610
(<r²>)^1/2	14.752

All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀O (3-Pentanone)