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	hartrees
Energy at 0K	-271.314272
Energy at 298.15K	-271.305326
HF Energy	-270.033649
Nuclear repulsion energy	239.971478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3283	3093	54.82
2	A₁	3221	3034	0.02
3	A₁	3200	3015	37.56
4	A₁	2011	1894	169.31
5	A₁	1643	1548	7.55
6	A₁	1616	1523	8.46
7	A₁	1570	1479	8.37
8	A₁	1507	1420	2.40
9	A₁	1215	1145	3.57
10	A₁	1091	1028	2.27
11	A₁	848	799	0.09
12	A₁	434	408	0.58
13	A₁	209	197	0.58
14	A₂	3299	3108	0.00
15	A₂	3215	3029	0.00
16	A₂	1639	1545	0.00
17	A₂	1386	1305	0.00
18	A₂	1101	1037	0.00
19	A₂	778	733	0.00
20	A₂	243	229	0.00
21	A₂	27	26	0.00
22	B₁	3299	3109	71.70
23	B₁	3228	3041	33.45
24	B₁	1640	1545	8.76
25	B₁	1434	1351	1.32
26	B₁	1258	1185	0.03
27	B₁	893	842	8.82
28	B₁	507	477	0.83
29	B₁	225	212	0.33
30	B₁	66	62	0.32
31	B₂	3283	3093	17.64
32	B₂	3220	3033	63.42
33	B₂	3189	3004	12.99
34	B₂	1644	1549	8.48
35	B₂	1605	1512	1.87
36	B₂	1571	1480	3.10
37	B₂	1543	1454	23.15
38	B₂	1242	1170	72.14
39	B₂	1113	1049	8.43
40	B₂	1027	967	13.65
41	B₂	677	638	12.04
42	B₂	335	316	14.69

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.284
C2	0.000	0.000	0.056
C3	0.000	1.292	-0.739
C4	0.000	-1.292	-0.739
C5	0.000	2.532	0.140
C6	0.000	-2.532	0.140
H7	0.873	1.279	-1.405
H8	-0.873	1.279	-1.405
H9	-0.873	-1.279	-1.405
H10	0.873	-1.279	-1.405
H11	0.000	3.438	-0.471
H12	-0.880	2.547	0.786
H13	0.880	2.547	0.786
H14	0.000	-3.438	-0.471
H15	0.880	-2.547	0.786
H16	-0.880	-2.547	0.786

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2279	2.3999	2.3999	2.7779	2.7779	3.1026	3.1026	3.1026	3.1026	3.8594	2.7402	2.7402	3.8594	2.7402	2.7402
C2	1.2279		1.5166	1.5166	2.5331	2.5331	2.1286	2.1286	2.1286	2.1286	3.4777	2.7919	2.7919	3.4777	2.7919	2.7919
C3	2.3999	1.5166		2.5834	1.5202	3.9233	1.0979	1.0979	2.7953	2.7953	2.1627	2.1623	2.1623	4.7370	4.2232	4.2232
C4	2.3999	1.5166	2.5834		3.9233	1.5202	2.7953	2.7953	1.0979	1.0979	4.7370	4.2232	4.2232	2.1627	2.1623	2.1623
C5	2.7779	2.5331	1.5202	3.9233		5.0635	2.1725	2.1725	4.2037	4.2037	1.0928	1.0914	1.0914	6.0006	5.1946	5.1946
C6	2.7779	2.5331	3.9233	1.5202	5.0635		4.2037	4.2037	2.1725	2.1725	6.0006	5.1946	5.1946	1.0928	1.0914	1.0914
H7	3.1026	2.1286	1.0979	2.7953	2.1725	4.2037		1.7456	3.0968	2.5579	2.5089	3.0790	2.5315	4.8869	4.4089	4.7445
H8	3.1026	2.1286	1.0979	2.7953	2.1725	4.2037	1.7456		2.5579	3.0968	2.5089	2.5315	3.0790	4.8869	4.7445	4.4089
H9	3.1026	2.1286	2.7953	1.0979	4.2037	2.1725	3.0968	2.5579		1.7456	4.8869	4.4089	4.7445	2.5089	3.0790	2.5315
H10	3.1026	2.1286	2.7953	1.0979	4.2037	2.1725	2.5579	3.0968	1.7456		4.8869	4.7445	4.4089	2.5089	2.5315	3.0790
H11	3.8594	3.4777	2.1627	4.7370	1.0928	6.0006	2.5089	2.5089	4.8869	4.8869		1.7739	1.7739	6.8754	6.1781	6.1781
H12	2.7402	2.7919	2.1623	4.2232	1.0914	5.1946	3.0790	2.5315	4.4089	4.7445	1.7739		1.7596	6.1781	5.3893	5.0939
H13	2.7402	2.7919	2.1623	4.2232	1.0914	5.1946	2.5315	3.0790	4.7445	4.4089	1.7739	1.7596		6.1781	5.0939	5.3893
H14	3.8594	3.4777	4.7370	2.1627	6.0006	1.0928	4.8869	4.8869	2.5089	2.5089	6.8754	6.1781	6.1781		1.7739	1.7739
H15	2.7402	2.7919	4.2232	2.1623	5.1946	1.0914	4.4089	4.7445	3.0790	2.5315	6.1781	5.3893	5.0939	1.7739		1.7596
H16	2.7402	2.7919	4.2232	2.1623	5.1946	1.0914	4.7445	4.4089	2.5315	3.0790	6.1781	5.0939	5.3893	1.7739	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.857	O1	C2	C4	121.857
C2	C3	C5	113.588	C2	C3	H7	107.936
C2	C3	H8	107.936	C2	C4	C6	113.588
C2	C4	H9	107.936	C2	C4	H10	107.936
C3	C2	C4	116.287	C3	C5	H11	110.356
C3	C5	H12	111.013	C3	C5	H13	111.013
C4	C6	H14	110.356	C4	C6	H15	111.013
C4	C6	H16	111.013	C5	C3	H7	110.756
C5	C3	H8	110.756	C6	C4	H9	110.756
C6	C4	H10	110.756	H7	C3	H8	105.492
H9	C4	H10	105.492	H11	C5	H12	108.396
H11	C5	H13	108.396	H12	C5	H13	107.560
H14	C6	H15	108.396	H14	C6	H16	108.396
H15	C6	H16	107.560

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

using model chemistry: G3MP2

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

using model chemistry: G3MP2

States and conformations

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