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	hartrees
Energy at 0K	-271.714897
Energy at 298.15K
HF Energy	-271.714897
Nuclear repulsion energy	239.353260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3008	28.42
2	A₁	3094	2934	2.52
3	A₁	3064	2906	25.67
4	A₁	1847	1751	114.14
5	A₁	1531	1452	8.15
6	A₁	1495	1418	14.65
7	A₁	1446	1371	13.17
8	A₁	1377	1306	5.67
9	A₁	1137	1079	1.75
10	A₁	1042	988	2.69
11	A₁	799	758	1.92
12	A₁	413	392	0.39
13	A₁	195	185	0.58
14	A₂	3179	3014	0.00
15	A₂	3089	2929	0.00
16	A₂	1526	1447	0.00
17	A₂	1280	1214	0.00
18	A₂	1014	962	0.00
19	A₂	720	682	0.00
20	A₂	205	195	0.00
21	A₂	33	32	0.00
22	B₁	3179	3015	38.92
23	B₁	3099	2939	19.80
24	B₁	1526	1447	14.53
25	B₁	1325	1256	0.73
26	B₁	1155	1095	0.11
27	B₁	832	789	13.18
28	B₁	469	445	0.09
29	B₁	181	172	0.27
30	B₁	69	66	0.18
31	B₂	3172	3008	14.07
32	B₂	3093	2933	41.74
33	B₂	3055	2897	11.77
34	B₂	1531	1452	11.93
35	B₂	1482	1405	3.15
36	B₂	1445	1371	0.10
37	B₂	1418	1344	39.70
38	B₂	1159	1099	63.33
39	B₂	1029	976	11.37
40	B₂	992	941	17.04
41	B₂	632	600	4.03
42	B₂	310	294	13.42

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.278
C2	0.000	0.000	0.065
C3	0.000	1.291	-0.734
C4	0.000	-1.291	-0.734
C5	0.000	2.538	0.136
C6	0.000	-2.538	0.136
H7	0.871	1.275	-1.402
H8	-0.871	1.275	-1.402
H9	-0.871	-1.275	-1.402
H10	0.871	-1.275	-1.402
H11	0.000	3.441	-0.481
H12	-0.879	2.560	0.783
H13	0.879	2.560	0.783
H14	0.000	-3.441	-0.481
H15	0.879	-2.560	0.783
H16	-0.879	-2.560	0.783

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2127	2.3903	2.3903	2.7829	2.7829	3.0933	3.0933	3.0933	3.0933	3.8641	2.7519	2.7519	3.8641	2.7519	2.7519
C2	1.2127		1.5184	1.5184	2.5387	2.5387	2.1303	2.1303	2.1303	2.1303	3.4838	2.8009	2.8009	3.4838	2.8009	2.8009
C3	2.3903	1.5184		2.5829	1.5194	3.9266	1.0985	1.0985	2.7917	2.7917	2.1641	2.1644	2.1644	4.7390	4.2322	4.2322
C4	2.3903	1.5184	2.5829		3.9266	1.5194	2.7917	2.7917	1.0985	1.0985	4.7390	4.2322	4.2322	2.1641	2.1644	2.1644
C5	2.7829	2.5387	1.5194	3.9266		5.0754	2.1723	2.1723	4.2026	4.2026	1.0933	1.0924	1.0924	6.0102	5.2138	5.2138
C6	2.7829	2.5387	3.9266	1.5194	5.0754		4.2026	4.2026	2.1723	2.1723	6.0102	5.2138	5.2138	1.0933	1.0924	1.0924
H7	3.0933	2.1303	1.0985	2.7917	2.1723	4.2026		1.7424	3.0885	2.5501	2.5098	3.0813	2.5358	4.8834	4.4146	4.7490
H8	3.0933	2.1303	1.0985	2.7917	2.1723	4.2026	1.7424		2.5501	3.0885	2.5098	2.5358	3.0813	4.8834	4.7490	4.4146
H9	3.0933	2.1303	2.7917	1.0985	4.2026	2.1723	3.0885	2.5501		1.7424	4.8834	4.4146	4.7490	2.5098	3.0813	2.5358
H10	3.0933	2.1303	2.7917	1.0985	4.2026	2.1723	2.5501	3.0885	1.7424		4.8834	4.7490	4.4146	2.5098	2.5358	3.0813
H11	3.8641	3.4838	2.1641	4.7390	1.0933	6.0102	2.5098	2.5098	4.8834	4.8834		1.7737	1.7737	6.8816	6.1956	6.1956
H12	2.7519	2.8009	2.1644	4.2322	1.0924	5.2138	3.0813	2.5358	4.4146	4.7490	1.7737		1.7585	6.1956	5.4143	5.1208
H13	2.7519	2.8009	2.1644	4.2322	1.0924	5.2138	2.5358	3.0813	4.7490	4.4146	1.7737	1.7585		6.1956	5.1208	5.4143
H14	3.8641	3.4838	4.7390	2.1641	6.0102	1.0933	4.8834	4.8834	2.5098	2.5098	6.8816	6.1956	6.1956		1.7737	1.7737
H15	2.7519	2.8009	4.2322	2.1644	5.2138	1.0924	4.4146	4.7490	3.0813	2.5358	6.1956	5.4143	5.1208	1.7737		1.7585
H16	2.7519	2.8009	4.2322	2.1644	5.2138	1.0924	4.7490	4.4146	2.5358	3.0813	6.1956	5.1208	5.4143	1.7737	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.731	O1	C2	C4	121.731
C2	C3	C5	113.377	C2	C3	H7	107.911
C2	C3	H8	107.911	C2	C4	C6	113.377
C2	C4	H9	107.911	C2	C4	H10	107.911
C3	C2	C4	116.537	C3	C5	H11	110.801
C3	C5	H12	110.874	C3	C5	H13	110.874
C4	C6	H14	110.801	C4	C6	H15	110.874
C4	C6	H16	110.874	C5	C3	H7	111.136
C5	C3	H8	111.136	C6	C4	H9	111.136
C6	C4	H10	111.136	H7	C3	H8	104.950
H9	C4	H10	104.950	H11	C5	H12	108.489
H11	C5	H13	108.489	H12	C5	H13	107.194
H14	C6	H15	108.489	H14	C6	H16	108.489
H15	C6	H16	107.194

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

using model chemistry: mPW1PW91/6-31G*

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	-0.446
2	C	0.464
3	C	-0.418
4	C	-0.418
5	C	-0.511
6	C	-0.511
7	H	0.188
8	H	0.188
9	H	0.188
10	H	0.188
11	H	0.168
12	H	0.188
13	H	0.188
14	H	0.168
15	H	0.188
16	H	0.188

<r²>	213.935
(<r²>)^1/2	14.627

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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