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	hartrees
Energy at 0K	-271.793872
Energy at 298.15K
HF Energy	-271.793872
Nuclear repulsion energy	239.494960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3001	29.72
2	A₁	3067	2929	1.08
3	A₁	3055	2917	24.84
4	A₁	1834	1751	140.58
5	A₁	1500	1433	8.75
6	A₁	1469	1403	18.25
7	A₁	1428	1364	15.99
8	A₁	1371	1309	4.96
9	A₁	1128	1077	2.24
10	A₁	1037	990	2.53
11	A₁	793	757	2.25
12	A₁	416	398	0.48
13	A₁	204	195	0.70
14	A₂	3149	3008	0.00
15	A₂	3078	2939	0.00
16	A₂	1503	1436	0.00
17	A₂	1273	1216	0.00
18	A₂	1017	971	0.00
19	A₂	713	681	0.00
20	A₂	216	206	0.00
21	A₂	63i	60i	0.00
22	B₁	3150	3008	44.46
23	B₁	3089	2950	15.89
24	B₁	1504	1436	17.34
25	B₁	1324	1264	1.05
26	B₁	1151	1099	0.14
27	B₁	836	798	10.48
28	B₁	466	445	0.00
29	B₁	200	191	0.35
30	B₁	70	67	0.36
31	B₂	3142	3001	12.29
32	B₂	3067	2929	42.69
33	B₂	3046	2909	15.21
34	B₂	1500	1433	14.24
35	B₂	1455	1390	1.48
36	B₂	1429	1364	0.00
37	B₂	1405	1342	41.67
38	B₂	1151	1100	56.41
39	B₂	1024	978	9.42
40	B₂	979	935	22.09
41	B₂	634	605	2.97
42	B₂	317	303	12.45

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.284
C2	0.000	0.000	0.080
C3	0.000	1.287	-0.729
C4	0.000	-1.287	-0.729
C5	0.000	2.544	0.125
C6	0.000	-2.544	0.125
H7	0.871	1.263	-1.393
H8	-0.871	1.263	-1.393
H9	-0.871	-1.263	-1.393
H10	0.871	-1.263	-1.393
H11	0.000	3.434	-0.506
H12	-0.879	2.576	0.770
H13	0.879	2.576	0.770
H14	0.000	-3.434	-0.506
H15	0.879	-2.576	0.770
H16	-0.879	-2.576	0.770

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2041	2.3896	2.3896	2.7959	2.7959	3.0854	3.0854	3.0854	3.0854	3.8729	2.7703	2.7703	3.8729	2.7703	2.7703
C2	1.2041		1.5201	1.5201	2.5448	2.5448	2.1267	2.1267	2.1267	2.1267	3.4839	2.8081	2.8081	3.4839	2.8081	2.8081
C3	2.3896	1.5201		2.5732	1.5207	3.9252	1.0950	1.0950	2.7748	2.7748	2.1593	2.1639	2.1639	4.7262	4.2358	4.2358
C4	2.3896	1.5201	2.5732		3.9252	1.5207	2.7748	2.7748	1.0950	1.0950	4.7262	4.2358	4.2358	2.1593	2.1639	2.1639
C5	2.7959	2.5448	1.5207	3.9252		5.0888	2.1690	2.1690	4.1904	4.1904	1.0911	1.0900	1.0900	6.0119	5.2354	5.2354
C6	2.7959	2.5448	3.9252	1.5207	5.0888		4.1904	4.1904	2.1690	2.1690	6.0119	5.2354	5.2354	1.0911	1.0900	1.0900
H7	3.0854	2.1267	1.0950	2.7748	2.1690	4.1904		1.7419	3.0686	2.5262	2.5017	3.0758	2.5298	4.8590	4.4065	4.7411
H8	3.0854	2.1267	1.0950	2.7748	2.1690	4.1904	1.7419		2.5262	3.0686	2.5017	2.5298	3.0758	4.8590	4.7411	4.4065
H9	3.0854	2.1267	2.7748	1.0950	4.1904	2.1690	3.0686	2.5262		1.7419	4.8590	4.4065	4.7411	2.5017	3.0758	2.5298
H10	3.0854	2.1267	2.7748	1.0950	4.1904	2.1690	2.5262	3.0686	1.7419		4.8590	4.7411	4.4065	2.5017	2.5298	3.0758
H11	3.8729	3.4839	2.1593	4.7262	1.0911	6.0119	2.5017	2.5017	4.8590	4.8590		1.7706	1.7706	6.8686	6.2070	6.2070
H12	2.7703	2.8081	2.1639	4.2358	1.0900	5.2354	3.0758	2.5298	4.4065	4.7411	1.7706		1.7573	6.2070	5.4442	5.1528
H13	2.7703	2.8081	2.1639	4.2358	1.0900	5.2354	2.5298	3.0758	4.7411	4.4065	1.7706	1.7573		6.2070	5.1528	5.4442
H14	3.8729	3.4839	4.7262	2.1593	6.0119	1.0911	4.8590	4.8590	2.5017	2.5017	6.8686	6.2070	6.2070		1.7706	1.7706
H15	2.7703	2.8081	4.2358	2.1639	5.2354	1.0900	4.4065	4.7411	3.0758	2.5298	6.2070	5.4442	5.1528	1.7706		1.7573
H16	2.7703	2.8081	4.2358	2.1639	5.2354	1.0900	4.7411	4.4065	2.5298	3.0758	6.2070	5.1528	5.4442	1.7706	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.178	O1	C2	C4	122.178
C2	C3	C5	113.627	C2	C3	H7	107.722
C2	C3	H8	107.722	C2	C4	C6	113.627
C2	C4	H9	107.722	C2	C4	H10	107.722
C3	C2	C4	115.645	C3	C5	H11	110.449
C3	C5	H12	110.883	C3	C5	H13	110.883
C4	C6	H14	110.449	C4	C6	H15	110.883
C4	C6	H16	110.883	C5	C3	H7	110.987
C5	C3	H8	110.987	C6	C4	H9	110.987
C6	C4	H10	110.987	H7	C3	H8	105.387
H9	C4	H10	105.387	H11	C5	H12	108.547
H11	C5	H13	108.547	H12	C5	H13	107.431
H14	C6	H15	108.547	H14	C6	H16	108.547
H15	C6	H16	107.431

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

using model chemistry: wB97X-D/TZVP

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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Number	Element	Mulliken
1	O	-0.288
2	C	0.150
3	C	-0.231
4	C	-0.231
5	C	-0.348
6	C	-0.348
7	H	0.135
8	H	0.135
9	H	0.135
10	H	0.135
11	H	0.122
12	H	0.128
13	H	0.128
14	H	0.122
15	H	0.128
16	H	0.128

<r²>	214.599
(<r²>)^1/2	14.649

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

using model chemistry: wB97X-D/TZVP

States and conformations

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