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	hartrees
Energy at 0K	-271.516092
Energy at 298.15K
HF Energy	-271.516092
Nuclear repulsion energy	239.739298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3015	34.93
2	A₁	3071	2943	2.62
3	A₁	3048	2921	29.98
4	A₁	1831	1755	126.96
5	A₁	1514	1451	9.53
6	A₁	1474	1413	20.73
7	A₁	1426	1367	16.52
8	A₁	1364	1307	5.26
9	A₁	1131	1084	1.61
10	A₁	1038	995	2.82
11	A₁	797	764	2.06
12	A₁	412	395	0.53
13	A₁	194	186	0.57
14	A₂	3151	3020	0.00
15	A₂	3067	2939	0.00
16	A₂	1506	1444	0.00
17	A₂	1271	1218	0.00
18	A₂	1007	966	0.00
19	A₂	709	680	0.00
20	A₂	202	194	0.00
21	A₂	21	20	0.00
22	B₁	3151	3020	51.02
23	B₁	3078	2950	20.93
24	B₁	1507	1444	19.81
25	B₁	1321	1266	0.56
26	B₁	1146	1098	0.16
27	B₁	827	793	11.98
28	B₁	470	450	0.18
29	B₁	178	171	0.22
30	B₁	70	67	0.20
31	B₂	3145	3015	16.33
32	B₂	3070	2943	47.29
33	B₂	3038	2912	14.46
34	B₂	1514	1451	15.41
35	B₂	1460	1399	3.84
36	B₂	1426	1367	0.06
37	B₂	1405	1347	50.36
38	B₂	1151	1103	56.52
39	B₂	1020	978	13.78
40	B₂	988	947	17.16
41	B₂	632	606	3.52
42	B₂	310	297	13.33

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.275
C2	0.000	0.000	0.067
C3	0.000	1.289	-0.731
C4	0.000	-1.289	-0.731
C5	0.000	2.535	0.134
C6	0.000	-2.535	0.134
H7	0.870	1.272	-1.401
H8	-0.870	1.272	-1.401
H9	-0.870	-1.272	-1.401
H10	0.870	-1.272	-1.401
H11	0.000	3.437	-0.482
H12	-0.878	2.561	0.783
H13	0.878	2.561	0.783
H14	0.000	-3.437	-0.482
H15	0.878	-2.561	0.783
H16	-0.878	-2.561	0.783

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2074	2.3839	2.3839	2.7795	2.7795	3.0877	3.0877	3.0877	3.0877	3.8602	2.7519	2.7519	3.8602	2.7519	2.7519
C2	1.2074		1.5159	1.5159	2.5355	2.5355	2.1284	2.1284	2.1284	2.1284	3.4810	2.8005	2.8005	3.4810	2.8005	2.8005
C3	2.3839	1.5159		2.5776	1.5166	3.9200	1.0982	1.0982	2.7860	2.7860	2.1631	2.1636	2.1636	4.7328	4.2290	4.2290
C4	2.3839	1.5159	2.5776		3.9200	1.5166	2.7860	2.7860	1.0982	1.0982	4.7328	4.2290	4.2290	2.1631	2.1636	2.1636
C5	2.7795	2.5355	1.5166	3.9200		5.0692	2.1698	2.1698	4.1954	4.1954	1.0928	1.0919	1.0919	6.0037	5.2115	5.2115
C6	2.7795	2.5355	3.9200	1.5166	5.0692		4.1954	4.1954	2.1698	2.1698	6.0037	5.2115	5.2115	1.0928	1.0919	1.0919
H7	3.0877	2.1284	1.0982	2.7860	2.1698	4.1954		1.7392	3.0811	2.5433	2.5085	3.0801	2.5365	4.8762	4.4116	4.7451
H8	3.0877	2.1284	1.0982	2.7860	2.1698	4.1954	1.7392		2.5433	3.0811	2.5085	2.5365	3.0801	4.8762	4.7451	4.4116
H9	3.0877	2.1284	2.7860	1.0982	4.1954	2.1698	3.0811	2.5433		1.7392	4.8762	4.4116	4.7451	2.5085	3.0801	2.5365
H10	3.0877	2.1284	2.7860	1.0982	4.1954	2.1698	2.5433	3.0811	1.7392		4.8762	4.7451	4.4116	2.5085	2.5365	3.0801
H11	3.8602	3.4810	2.1631	4.7328	1.0928	6.0037	2.5085	2.5085	4.8762	4.8762		1.7712	1.7712	6.8749	6.1931	6.1931
H12	2.7519	2.8005	2.1636	4.2290	1.0919	5.2115	3.0801	2.5365	4.4116	4.7451	1.7712		1.7555	6.1931	5.4151	5.1226
H13	2.7519	2.8005	2.1636	4.2290	1.0919	5.2115	2.5365	3.0801	4.7451	4.4116	1.7712	1.7555		6.1931	5.1226	5.4151
H14	3.8602	3.4810	4.7328	2.1631	6.0037	1.0928	4.8762	4.8762	2.5085	2.5085	6.8749	6.1931	6.1931		1.7712	1.7712
H15	2.7519	2.8005	4.2290	2.1636	5.2115	1.0919	4.4116	4.7451	3.0801	2.5365	6.1931	5.4151	5.1226	1.7712		1.7555
H16	2.7519	2.8005	4.2290	2.1636	5.2115	1.0919	4.7451	4.4116	2.5365	3.0801	6.1931	5.1226	5.4151	1.7712	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.769	O1	C2	C4	121.769
C2	C3	C5	113.465	C2	C3	H7	107.951
C2	C3	H8	107.951	C2	C4	C6	113.465
C2	C4	H9	107.951	C2	C4	H10	107.951
C3	C2	C4	116.461	C3	C5	H11	110.942
C3	C5	H12	111.037	C3	C5	H13	111.037
C4	C6	H14	110.942	C4	C6	H15	111.037
C4	C6	H16	111.037	C5	C3	H7	111.158
C5	C3	H8	111.158	C6	C4	H9	111.158
C6	C4	H10	111.158	H7	C3	H8	104.715
H9	C4	H10	104.715	H11	C5	H12	108.338
H11	C5	H13	108.338	H12	C5	H13	107.004
H14	C6	H15	108.338	H14	C6	H16	108.338
H15	C6	H16	107.004

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

using model chemistry: PBE1PBE/6-311G*

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	-0.309
2	C	0.346
3	C	-0.541
4	C	-0.541
5	C	-0.658
6	C	-0.658
7	H	0.243
8	H	0.243
9	H	0.243
10	H	0.243
11	H	0.222
12	H	0.237
13	H	0.237
14	H	0.222
15	H	0.237
16	H	0.237

<r²>	213.917
(<r²>)^1/2	14.626

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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