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	hartrees
Energy at 0K
Energy at 298.15K	-0.095972
HF Energy	-0.095972
Nuclear repulsion energy	156.980438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2789	2963	15.73
2	A₁	2748	2920	108.21
3	A₁	2700	2868	50.26
4	A₁	1812	1925	315.82
5	A₁	1340	1423	31.09
6	A₁	1298	1379	1.39
7	A₁	1255	1333	81.71
8	A₁	1246	1324	72.00
9	A₁	1183	1257	0.03
10	A₁	1077	1144	13.78
11	A₁	870	924	29.60
12	A₁	401	426	0.82
13	A₁	188	199	0.97
14	A₂	2694	2862	0.00
15	A₂	2664	2830	0.00
16	A₂	1255	1334	0.00
17	A₂	1139	1210	0.00
18	A₂	1001	1063	0.00
19	A₂	765	812	0.00
20	A₂	118	125	0.00
21	A₂	43i	46i	0.00
22	B₁	2696	2864	244.17
23	B₁	2668	2835	24.64
24	B₁	1255	1334	67.04
25	B₁	1172	1245	10.25
26	B₁	1087	1154	1.39
27	B₁	870	924	134.91
28	B₁	471	500	0.65
29	B₁	103	110	0.05
30	B₁	7	8	0.50
31	B₂	2788	2962	29.66
32	B₂	2741	2912	13.27
33	B₂	2699	2868	26.78
34	B₂	1340	1423	206.18
35	B₂	1308	1390	80.83
36	B₂	1254	1332	13.44
37	B₂	1237	1315	3.54
38	B₂	1170	1243	12.16
39	B₂	1127	1198	8.54
40	B₂	1011	1074	99.66
41	B₂	597	635	13.10
42	B₂	286	304	12.72

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.291
C2	0.000	0.000	0.083
C3	0.000	1.275	-0.744
C4	0.000	-1.275	-0.744
C5	0.000	2.523	0.130
C6	0.000	-2.523	0.130
H7	0.883	1.282	-1.415
H8	-0.883	1.282	-1.415
H9	-0.883	-1.282	-1.415
H10	0.883	-1.282	-1.415
H11	0.000	3.437	-0.472
H12	-0.879	2.547	0.788
H13	0.879	2.547	0.788
H14	0.000	-3.437	-0.472
H15	0.879	-2.547	0.788
H16	-0.879	-2.547	0.788

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2079	2.4016	2.4016	2.7771	2.7771	3.1213	3.1213	3.1213	3.1213	3.8628	2.7412	2.7412	3.8628	2.7412	2.7412
C2	1.2079		1.5200	1.5200	2.5231	2.5231	2.1600	2.1600	2.1600	2.1600	3.4814	2.7855	2.7855	3.4814	2.7855	2.7855
C3	2.4016	1.5200		2.5504	1.5231	3.8971	1.1088	1.1088	2.7870	2.7870	2.1787	2.1770	2.1770	4.7199	4.2111	4.2111
C4	2.4016	1.5200	2.5504		3.8971	1.5231	2.7870	2.7870	1.1088	1.1088	4.7199	4.2111	4.2111	2.1787	2.1770	2.1770
C5	2.7771	2.5231	1.5231	3.8971		5.0453	2.1690	2.1690	4.1998	4.1998	1.0946	1.0986	1.0986	5.9898	5.1876	5.1876
C6	2.7771	2.5231	3.8971	1.5231	5.0453		4.1998	4.1998	2.1690	2.1690	5.9898	5.1876	5.1876	1.0946	1.0986	1.0986
H7	3.1213	2.1600	1.1088	2.7870	2.1690	4.1998		1.7662	3.1131	2.5635	2.5124	3.0918	2.5406	4.8922	4.4176	4.7560
H8	3.1213	2.1600	1.1088	2.7870	2.1690	4.1998	1.7662		2.5635	3.1131	2.5124	2.5406	3.0918	4.8922	4.7560	4.4176
H9	3.1213	2.1600	2.7870	1.1088	4.1998	2.1690	3.1131	2.5635		1.7662	4.8922	4.4176	4.7560	2.5124	3.0918	2.5406
H10	3.1213	2.1600	2.7870	1.1088	4.1998	2.1690	2.5635	3.1131	1.7662		4.8922	4.7560	4.4176	2.5124	2.5406	3.0918
H11	3.8628	3.4814	2.1787	4.7199	1.0946	5.9898	2.5124	2.5124	4.8922	4.8922		1.7756	1.7756	6.8737	6.1784	6.1784
H12	2.7412	2.7855	2.1770	4.2111	1.0986	5.1876	3.0918	2.5406	4.4176	4.7560	1.7756		1.7578	6.1784	5.3895	5.0947
H13	2.7412	2.7855	2.1770	4.2111	1.0986	5.1876	2.5406	3.0918	4.7560	4.4176	1.7756	1.7578		6.1784	5.0947	5.3895
H14	3.8628	3.4814	4.7199	2.1787	5.9898	1.0946	4.8922	4.8922	2.5124	2.5124	6.8737	6.1784	6.1784		1.7756	1.7756
H15	2.7412	2.7855	4.2111	2.1770	5.1876	1.0986	4.4176	4.7560	3.0918	2.5406	6.1784	5.3895	5.0947	1.7756		1.7578
H16	2.7412	2.7855	4.2111	2.1770	5.1876	1.0986	4.7560	4.4176	2.5406	3.0918	6.1784	5.0947	5.3895	1.7756	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.971	O1	C2	C4	122.971
C2	C3	C5	112.016	C2	C3	H7	109.512
C2	C3	H8	109.512	C2	C4	C6	112.016
C2	C4	H9	109.512	C2	C4	H10	109.512
C3	C2	C4	114.058	C3	C5	H11	111.624
C3	C5	H12	111.250	C3	C5	H13	111.250
C4	C6	H14	111.624	C4	C6	H15	111.250
C4	C6	H16	111.250	C5	C3	H7	110.003
C5	C3	H8	110.003	C6	C4	H9	110.003
C6	C4	H10	110.003	H7	C3	H8	105.591
H9	C4	H10	105.591	H11	C5	H12	108.114
H11	C5	H13	108.114	H12	C5	H13	106.265
H14	C6	H15	108.114	H14	C6	H16	108.114
H15	C6	H16	106.265

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

using model chemistry: PM6

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: PM6

States and conformations

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