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	hartrees
Energy at 0K	-271.525778
Energy at 298.15K
HF Energy	-271.525778
Nuclear repulsion energy	238.074992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	3016	24.97
2	A₁	2981	2948	2.41
3	A₁	2951	2918	24.45
4	A₁	1716	1697	121.09
5	A₁	1446	1430	6.18
6	A₁	1402	1386	20.93
7	A₁	1360	1345	10.43
8	A₁	1297	1282	9.08
9	A₁	1083	1071	1.81
10	A₁	998	987	1.86
11	A₁	760	752	3.52
12	A₁	397	393	0.50
13	A₁	187	185	1.02
14	A₂	3053	3019	0.00
15	A₂	2966	2933	0.00
16	A₂	1438	1422	0.00
17	A₂	1216	1202	0.00
18	A₂	962	951	0.00
19	A₂	677	670	0.00
20	A₂	194	192	0.00
21	A₂	7i	7i	0.00
22	B₁	3053	3019	36.79
23	B₁	2977	2944	13.18
24	B₁	1438	1422	15.38
25	B₁	1257	1243	0.43
26	B₁	1095	1083	0.21
27	B₁	791	782	10.10
28	B₁	448	443	0.12
29	B₁	175	173	0.30
30	B₁	63	63	0.28
31	B₂	3050	3016	11.28
32	B₂	2981	2947	44.95
33	B₂	2941	2908	16.91
34	B₂	1446	1429	12.03
35	B₂	1387	1371	3.03
36	B₂	1360	1344	3.47
37	B₂	1327	1312	34.75
38	B₂	1103	1091	52.86
39	B₂	971	960	16.43
40	B₂	948	937	24.96
41	B₂	600	594	1.51
42	B₂	294	291	11.74

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.298
C2	0.000	0.000	0.076
C3	0.000	1.293	-0.729
C4	0.000	-1.293	-0.729
C5	0.000	2.557	0.122
C6	0.000	-2.557	0.122
H7	0.874	1.265	-1.403
H8	-0.874	1.265	-1.403
H9	-0.874	-1.265	-1.403
H10	0.874	-1.265	-1.403
H11	0.000	3.454	-0.513
H12	-0.883	2.593	0.773
H13	0.883	2.593	0.773
H14	0.000	-3.454	-0.513
H15	0.883	-2.593	0.773
H16	-0.883	-2.593	0.773

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2214	2.4042	2.4042	2.8147	2.8147	3.1079	3.1079	3.1079	3.1079	3.8993	2.7888	2.7888	3.8993	2.7888	2.7888
C2	1.2214		1.5236	1.5236	2.5577	2.5577	2.1338	2.1338	2.1338	2.1338	3.5035	2.8262	2.8262	3.5035	2.8262	2.8262
C3	2.4042	1.5236		2.5866	1.5236	3.9434	1.1040	1.1040	2.7862	2.7862	2.1712	2.1734	2.1734	4.7519	4.2588	4.2588
C4	2.4042	1.5236	2.5866		3.9434	1.5236	2.7862	2.7862	1.1040	1.1040	4.7519	4.2588	4.2588	2.1712	2.1734	2.1734
C5	2.8147	2.5577	1.5236	3.9434		5.1146	2.1815	2.1815	4.2070	4.2070	1.0981	1.0975	1.0975	6.0443	5.2657	5.2657
C6	2.8147	2.5577	3.9434	1.5236	5.1146		4.2070	4.2070	2.1815	2.1815	6.0443	5.2657	5.2657	1.0981	1.0975	1.0975
H7	3.1079	2.1338	1.1040	2.7862	2.1815	4.2070		1.7472	3.0747	2.5300	2.5193	3.0958	2.5494	4.8808	4.4294	4.7649
H8	3.1079	2.1338	1.1040	2.7862	2.1815	4.2070	1.7472		2.5300	3.0747	2.5193	2.5494	3.0958	4.8808	4.7649	4.4294
H9	3.1079	2.1338	2.7862	1.1040	4.2070	2.1815	3.0747	2.5300		1.7472	4.8808	4.4294	4.7649	2.5193	3.0958	2.5494
H10	3.1079	2.1338	2.7862	1.1040	4.2070	2.1815	2.5300	3.0747	1.7472		4.8808	4.7649	4.4294	2.5193	2.5494	3.0958
H11	3.8993	3.5035	2.1712	4.7519	1.0981	6.0443	2.5193	2.5193	4.8808	4.8808		1.7812	1.7812	6.9073	6.2444	6.2444
H12	2.7888	2.8262	2.1734	4.2588	1.0975	5.2657	3.0958	2.5494	4.4294	4.7649	1.7812		1.7655	6.2444	5.4780	5.1857
H13	2.7888	2.8262	2.1734	4.2588	1.0975	5.2657	2.5494	3.0958	4.7649	4.4294	1.7812	1.7655		6.2444	5.1857	5.4780
H14	3.8993	3.5035	4.7519	2.1712	6.0443	1.0981	4.8808	4.8808	2.5193	2.5193	6.9073	6.2444	6.2444		1.7812	1.7812
H15	2.7888	2.8262	4.2588	2.1734	5.2657	1.0975	4.4294	4.7649	3.0958	2.5494	6.2444	5.4780	5.1857	1.7812		1.7655
H16	2.7888	2.8262	4.2588	2.1734	5.2657	1.0975	4.7649	4.4294	2.5494	3.0958	6.2444	5.1857	5.4780	1.7812	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.911	O1	C2	C4	121.911
C2	C3	C5	114.148	C2	C3	H7	107.527
C2	C3	H8	107.527	C2	C4	C6	114.148
C2	C4	H9	107.527	C2	C4	H10	107.527
C3	C2	C4	116.179	C3	C5	H11	110.777
C3	C5	H12	110.989	C3	C5	H13	110.989
C4	C6	H14	110.777	C4	C6	H15	110.989
C4	C6	H16	110.989	C5	C3	H7	111.244
C5	C3	H8	111.244	C6	C4	H9	111.244
C6	C4	H10	111.244	H7	C3	H8	104.616
H9	C4	H10	104.616	H11	C5	H12	108.437
H11	C5	H13	108.437	H12	C5	H13	107.083
H14	C6	H15	108.437	H14	C6	H16	108.437
H15	C6	H16	107.083

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.741
2	C	0.760
3	C	-0.230
4	C	-0.230
5	C	-0.693
6	C	-0.693
7	H	0.160
8	H	0.160
9	H	0.160
10	H	0.160
11	H	0.188
12	H	0.203
13	H	0.203
14	H	0.188
15	H	0.203
16	H	0.203

<r²>	217.018
(<r²>)^1/2	14.732

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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