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	hartrees
Energy at 0K	-271.684421
Energy at 298.15K
HF Energy	-271.684421
Nuclear repulsion energy	238.818508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3015	30.44
2	A₁	3075	2942	2.47
3	A₁	3044	2913	26.88
4	A₁	1827	1748	111.07
5	A₁	1523	1457	7.92
6	A₁	1487	1422	14.62
7	A₁	1437	1375	12.22
8	A₁	1368	1309	6.44
9	A₁	1129	1080	1.82
10	A₁	1035	990	2.47
11	A₁	792	757	2.00
12	A₁	410	392	0.39
13	A₁	193	185	0.58
14	A₂	3159	3022	0.00
15	A₂	3067	2934	0.00
16	A₂	1518	1452	0.00
17	A₂	1273	1218	0.00
18	A₂	1009	965	0.00
19	A₂	716	685	0.00
20	A₂	203	194	0.00
21	A₂	29	28	0.00
22	B₁	3159	3022	41.23
23	B₁	3078	2944	21.12
24	B₁	1518	1452	14.00
25	B₁	1317	1260	0.75
26	B₁	1148	1098	0.12
27	B₁	828	792	13.06
28	B₁	467	447	0.13
29	B₁	179	171	0.26
30	B₁	68	65	0.16
31	B₂	3151	3014	13.97
32	B₂	3074	2941	43.64
33	B₂	3035	2904	11.96
34	B₂	1523	1457	11.13
35	B₂	1474	1410	3.16
36	B₂	1436	1374	0.49
37	B₂	1405	1344	36.62
38	B₂	1150	1100	64.81
39	B₂	1021	977	11.07
40	B₂	984	941	18.96
41	B₂	627	600	3.56
42	B₂	307	294	13.22

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.283
C2	0.000	0.000	0.067
C3	0.000	1.294	-0.733
C4	0.000	-1.294	-0.733
C5	0.000	2.545	0.133
C6	0.000	-2.545	0.133
H7	0.872	1.277	-1.404
H8	-0.872	1.277	-1.404
H9	-0.872	-1.277	-1.404
H10	0.872	-1.277	-1.404
H11	0.000	3.447	-0.488
H12	-0.881	2.571	0.782
H13	0.881	2.571	0.782
H14	0.000	-3.447	-0.488
H15	0.881	-2.571	0.782
H16	-0.881	-2.571	0.782

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2153	2.3956	2.3956	2.7929	2.7929	3.0997	3.0997	3.0997	3.0997	3.8754	2.7637	2.7637	3.8754	2.7637	2.7637
C2	1.2153		1.5217	1.5217	2.5461	2.5461	2.1343	2.1343	2.1343	2.1343	3.4917	2.8102	2.8102	3.4917	2.8102	2.8102
C3	2.3956	1.5217		2.5879	1.5220	3.9358	1.1002	1.1002	2.7961	2.7961	2.1673	2.1685	2.1685	4.7476	4.2439	4.2439
C4	2.3956	1.5217	2.5879		3.9358	1.5220	2.7961	2.7961	1.1002	1.1002	4.7476	4.2439	4.2439	2.1673	2.1685	2.1685
C5	2.7929	2.5461	1.5220	3.9358		5.0905	2.1752	2.1752	4.2107	4.2107	1.0950	1.0940	1.0940	6.0246	5.2321	5.2321
C6	2.7929	2.5461	3.9358	1.5220	5.0905		4.2107	4.2107	2.1752	2.1752	6.0246	5.2321	5.2321	1.0950	1.0940	1.0940
H7	3.0997	2.1343	1.1002	2.7961	2.1752	4.2107		1.7444	3.0924	2.5534	2.5122	3.0861	2.5401	4.8904	4.4253	4.7597
H8	3.0997	2.1343	1.1002	2.7961	2.1752	4.2107	1.7444		2.5534	3.0924	2.5122	2.5401	3.0861	4.8904	4.7597	4.4253
H9	3.0997	2.1343	2.7961	1.1002	4.2107	2.1752	3.0924	2.5534		1.7444	4.8904	4.4253	4.7597	2.5122	3.0861	2.5401
H10	3.0997	2.1343	2.7961	1.1002	4.2107	2.1752	2.5534	3.0924	1.7444		4.8904	4.7597	4.4253	2.5122	2.5401	3.0861
H11	3.8754	3.4917	2.1673	4.7476	1.0950	6.0246	2.5122	2.5122	4.8904	4.8904		1.7760	1.7760	6.8946	6.2137	6.2137
H12	2.7637	2.8102	2.1685	4.2439	1.0940	5.2321	3.0861	2.5401	4.4253	4.7597	1.7760		1.7612	6.2137	5.4358	5.1426
H13	2.7637	2.8102	2.1685	4.2439	1.0940	5.2321	2.5401	3.0861	4.7597	4.4253	1.7760	1.7612		6.2137	5.1426	5.4358
H14	3.8754	3.4917	4.7476	2.1673	6.0246	1.0950	4.8904	4.8904	2.5122	2.5122	6.8946	6.2137	6.2137		1.7760	1.7760
H15	2.7637	2.8102	4.2439	2.1685	5.2321	1.0940	4.4253	4.7597	3.0861	2.5401	6.2137	5.4358	5.1426	1.7760		1.7612
H16	2.7637	2.8102	4.2439	2.1685	5.2321	1.0940	4.7597	4.4253	2.5401	3.0861	6.2137	5.1426	5.4358	1.7760	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.753	O1	C2	C4	121.753
C2	C3	C5	113.549	C2	C3	H7	107.899
C2	C3	H8	107.899	C2	C4	C6	113.549
C2	C4	H9	107.899	C2	C4	H10	107.899
C3	C2	C4	116.494	C3	C5	H11	110.767
C3	C5	H12	110.920	C3	C5	H13	110.920
C4	C6	H14	110.767	C4	C6	H15	110.920
C4	C6	H16	110.920	C5	C3	H7	111.084
C5	C3	H8	111.084	C6	C4	H9	111.084
C6	C4	H10	111.084	H7	C3	H8	104.890
H9	C4	H10	104.890	H11	C5	H12	108.455
H11	C5	H13	108.455	H12	C5	H13	107.203
H14	C6	H15	108.455	H14	C6	H16	108.455
H15	C6	H16	107.203

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

using model chemistry: B3PW91/6-31G*

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	O	-0.442
2	C	0.461
3	C	-0.408
4	C	-0.408
5	C	-0.502
6	C	-0.502
7	H	0.184
8	H	0.184
9	H	0.184
10	H	0.184
11	H	0.164
12	H	0.185
13	H	0.185
14	H	0.164
15	H	0.185
16	H	0.185

	x	y	z	Total
	0.000	0.000	-2.599	2.599
CHELPG
AIM
ESP	0.001	0.000	-2.573	2.573

<r²>	214.932
(<r²>)^1/2	14.661

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

using model chemistry: B3PW91/6-31G*

States and conformations

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