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	hartrees
Energy at 0K	-271.458501
Energy at 298.15K
HF Energy	-271.458501
Nuclear repulsion energy	239.374232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	3021	26.20
2	A₁	3090	2945	2.63
3	A₁	3060	2917	24.17
4	A₁	1848	1761	113.11
5	A₁	1525	1453	8.28
6	A₁	1489	1419	14.73
7	A₁	1440	1372	13.98
8	A₁	1372	1308	5.49
9	A₁	1136	1083	1.56
10	A₁	1041	993	2.86
11	A₁	800	763	2.01
12	A₁	414	395	0.38
13	A₁	195	186	0.58
14	A₂	3175	3027	0.00
15	A₂	3086	2941	0.00
16	A₂	1519	1448	0.00
17	A₂	1275	1216	0.00
18	A₂	1010	962	0.00
19	A₂	717	683	0.00
20	A₂	205	195	0.00
21	A₂	36	34	0.00
22	B₁	3176	3027	36.17
23	B₁	3096	2951	18.28
24	B₁	1520	1448	14.99
25	B₁	1320	1258	0.72
26	B₁	1151	1097	0.13
27	B₁	830	791	13.35
28	B₁	469	447	0.12
29	B₁	180	172	0.27
30	B₁	70	66	0.17
31	B₂	3170	3021	13.70
32	B₂	3089	2944	39.25
33	B₂	3051	2908	11.93
34	B₂	1525	1454	12.76
35	B₂	1476	1406	3.21
36	B₂	1440	1372	0.00
37	B₂	1415	1349	42.61
38	B₂	1158	1103	61.57
39	B₂	1028	980	12.55
40	B₂	993	946	15.45
41	B₂	632	602	3.96
42	B₂	310	296	13.50

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.277
C2	0.000	0.000	0.064
C3	0.000	1.291	-0.734
C4	0.000	-1.291	-0.734
C5	0.000	2.536	0.137
C6	0.000	-2.536	0.137
H7	0.872	1.275	-1.404
H8	-0.872	1.275	-1.404
H9	-0.872	-1.275	-1.404
H10	0.872	-1.275	-1.404
H11	0.000	3.441	-0.478
H12	-0.880	2.556	0.786
H13	0.880	2.556	0.786
H14	0.000	-3.441	-0.478
H15	0.880	-2.556	0.786
H16	-0.880	-2.556	0.786

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2133	2.3899	2.3899	2.7801	2.7801	3.0942	3.0942	3.0942	3.0942	3.8627	2.7479	2.7479	3.8627	2.7479	2.7479
C2	1.2133		1.5178	1.5178	2.5367	2.5367	2.1309	2.1309	2.1309	2.1309	3.4834	2.7985	2.7985	3.4834	2.7985	2.7985
C3	2.3899	1.5178		2.5825	1.5190	3.9248	1.0998	1.0998	2.7920	2.7920	2.1650	2.1647	2.1647	4.7392	4.2296	4.2296
C4	2.3899	1.5178	2.5825		3.9248	1.5190	2.7920	2.7920	1.0998	1.0998	4.7392	4.2296	4.2296	2.1650	2.1647	2.1647
C5	2.7801	2.5367	1.5190	3.9248		5.0713	2.1735	2.1735	4.2020	4.2020	1.0945	1.0937	1.0937	6.0082	5.2081	5.2081
C6	2.7801	2.5367	3.9248	1.5190	5.0713		4.2020	4.2020	2.1735	2.1735	6.0082	5.2081	5.2081	1.0945	1.0937	1.0937
H7	3.0942	2.1309	1.0998	2.7920	2.1735	4.2020		1.7443	3.0896	2.5502	2.5118	3.0835	2.5373	4.8846	4.4132	4.7483
H8	3.0942	2.1309	1.0998	2.7920	2.1735	4.2020	1.7443		2.5502	3.0896	2.5118	2.5373	3.0835	4.8846	4.7483	4.4132
H9	3.0942	2.1309	2.7920	1.0998	4.2020	2.1735	3.0896	2.5502		1.7443	4.8846	4.4132	4.7483	2.5118	3.0835	2.5373
H10	3.0942	2.1309	2.7920	1.0998	4.2020	2.1735	2.5502	3.0896	1.7443		4.8846	4.7483	4.4132	2.5118	2.5373	3.0835
H11	3.8627	3.4834	2.1650	4.7392	1.0945	6.0082	2.5118	2.5118	4.8846	4.8846		1.7762	1.7762	6.8820	6.1920	6.1920
H12	2.7479	2.7985	2.1647	4.2296	1.0937	5.2081	3.0835	2.5373	4.4132	4.7483	1.7762		1.7602	6.1920	5.4073	5.1128
H13	2.7479	2.7985	2.1647	4.2296	1.0937	5.2081	2.5373	3.0835	4.7483	4.4132	1.7762	1.7602		6.1920	5.1128	5.4073
H14	3.8627	3.4834	4.7392	2.1650	6.0082	1.0945	4.8846	4.8846	2.5118	2.5118	6.8820	6.1920	6.1920		1.7762	1.7762
H15	2.7479	2.7985	4.2296	2.1647	5.2081	1.0937	4.4132	4.7483	3.0835	2.5373	6.1920	5.4073	5.1128	1.7762		1.7602
H16	2.7479	2.7985	4.2296	2.1647	5.2081	1.0937	4.7483	4.4132	2.5373	3.0835	6.1920	5.1128	5.4073	1.7762	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.711	O1	C2	C4	121.711
C2	C3	C5	113.297	C2	C3	H7	107.917
C2	C3	H8	107.917	C2	C4	C6	113.297
C2	C4	H9	107.917	C2	C4	H10	107.917
C3	C2	C4	116.579	C3	C5	H11	110.821
C3	C5	H12	110.843	C3	C5	H13	110.843
C4	C6	H14	110.821	C4	C6	H15	110.843
C4	C6	H16	110.843	C5	C3	H7	111.181
C5	C3	H8	111.181	C6	C4	H9	111.181
C6	C4	H10	111.181	H7	C3	H8	104.930
H9	C4	H10	104.930	H11	C5	H12	108.527
H11	C5	H13	108.527	H12	C5	H13	107.162
H14	C6	H15	108.527	H14	C6	H16	108.527
H15	C6	H16	107.162

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	O	-0.440
2	C	0.460
3	C	-0.421
4	C	-0.421
5	C	-0.514
6	C	-0.514
7	H	0.189
8	H	0.189
9	H	0.189
10	H	0.189
11	H	0.169
12	H	0.189
13	H	0.189
14	H	0.169
15	H	0.189
16	H	0.189

<r²>	213.818
(<r²>)^1/2	14.623

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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