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	hartrees
Energy at 0K	-50.186830
Energy at 298.15K
HF Energy	-50.186830
Nuclear repulsion energy	131.964213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	3010	55.42
2	A₁	3004	2927	0.43
3	A₁	2982	2906	45.72
4	A₁	1660	1618	84.71
5	A₁	1520	1482	11.85
6	A₁	1491	1453	29.39
7	A₁	1436	1399	12.23
8	A₁	1358	1324	7.75
9	A₁	1116	1087	3.51
10	A₁	1025	998	4.53
11	A₁	774	754	1.19
12	A₁	400	389	0.44
13	A₁	191	186	0.89
14	A₂	3099	3020	0.00
15	A₂	3008	2931	0.00
16	A₂	1511	1473	0.00
17	A₂	1261	1229	0.00
18	A₂	1020	994	0.00
19	A₂	733	714	0.00
20	A₂	186	181	0.00
21	A₂	32i	31i	0.00
22	B₁	3100	3021	83.84
23	B₁	3021	2944	35.08
24	B₁	1512	1473	17.19
25	B₁	1304	1271	1.48
26	B₁	1149	1120	0.34
27	B₁	824	803	12.73
28	B₁	464	452	0.10
29	B₁	166	161	0.32
30	B₁	60	58	0.34
31	B₂	3088	3010	23.34
32	B₂	3003	2926	64.61
33	B₂	2972	2896	20.43
34	B₂	1520	1481	10.89
35	B₂	1483	1445	1.62
36	B₂	1437	1400	8.05
37	B₂	1381	1346	26.67
38	B₂	1145	1116	60.32
39	B₂	1036	1010	1.76
40	B₂	957	933	22.53
41	B₂	613	597	4.63
42	B₂	302	294	13.05

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.316
C2	0.000	0.000	0.058
C3	0.000	1.313	-0.746
C4	0.000	-1.313	-0.746
C5	0.000	2.584	0.133
C6	0.000	-2.584	0.133
H7	0.877	1.300	-1.415
H8	-0.877	1.300	-1.415
H9	-0.877	-1.300	-1.415
H10	0.877	-1.300	-1.415
H11	0.000	3.485	-0.495
H12	-0.882	2.611	0.783
H13	0.882	2.611	0.783
H14	0.000	-3.485	-0.495
H15	0.882	-2.611	0.783
H16	-0.882	-2.611	0.783

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2574	2.4449	2.4449	2.8420	2.8420	3.1488	3.1488	3.1488	3.1488	3.9270	2.8067	2.8067	3.9270	2.8067	2.8067
C2	1.2574		1.5403	1.5403	2.5853	2.5853	2.1517	2.1517	2.1517	2.1517	3.5284	2.8493	2.8493	3.5284	2.8493	2.8493
C3	2.4449	1.5403		2.6268	1.5454	3.9955	1.1025	1.1025	2.8367	2.8367	2.1858	2.1908	2.1908	4.8047	4.3028	4.3028
C4	2.4449	1.5403	2.6268		3.9955	1.5454	2.8367	2.8367	1.1025	1.1025	4.8047	4.3028	4.3028	2.1858	2.1908	2.1908
C5	2.8420	2.5853	1.5454	3.9955		5.1684	2.1937	2.1937	4.2724	4.2724	1.0978	1.0961	1.0961	6.1013	5.3091	5.3091
C6	2.8420	2.5853	3.9955	1.5454	5.1684		4.2724	4.2724	2.1937	2.1937	6.1013	5.3091	5.3091	1.0978	1.0961	1.0961
H7	3.1488	2.1517	1.1025	2.8367	2.1937	4.2724		1.7535	3.1366	2.6007	2.5271	3.1048	2.5585	4.9509	4.4861	4.8186
H8	3.1488	2.1517	1.1025	2.8367	2.1937	4.2724	1.7535		2.6007	3.1366	2.5271	2.5585	3.1048	4.9509	4.8186	4.4861
H9	3.1488	2.1517	2.8367	1.1025	4.2724	2.1937	3.1366	2.6007		1.7535	4.9509	4.4861	4.8186	2.5271	3.1048	2.5585
H10	3.1488	2.1517	2.8367	1.1025	4.2724	2.1937	2.6007	3.1366	1.7535		4.9509	4.8186	4.4861	2.5271	2.5585	3.1048
H11	3.9270	3.5284	2.1858	4.8047	1.0978	6.1013	2.5271	2.5271	4.9509	4.9509		1.7818	1.7818	6.9694	6.2899	6.2899
H12	2.8067	2.8493	2.1908	4.3028	1.0961	5.3091	3.1048	2.5585	4.4861	4.8186	1.7818		1.7645	6.2899	5.5113	5.2212
H13	2.8067	2.8493	2.1908	4.3028	1.0961	5.3091	2.5585	3.1048	4.8186	4.4861	1.7818	1.7645		6.2899	5.2212	5.5113
H14	3.9270	3.5284	4.8047	2.1858	6.1013	1.0978	4.9509	4.9509	2.5271	2.5271	6.9694	6.2899	6.2899		1.7818	1.7818
H15	2.8067	2.8493	4.3028	2.1908	5.3091	1.0961	4.4861	4.8186	3.1048	2.5585	6.2899	5.5113	5.2212	1.7818		1.7645
H16	2.8067	2.8493	4.3028	2.1908	5.3091	1.0961	4.8186	4.4861	2.5585	3.1048	6.2899	5.2212	5.5113	1.7818	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.497	O1	C2	C4	121.497
C2	C3	C5	113.822	C2	C3	H7	107.857
C2	C3	H8	107.857	C2	C4	C6	113.822
C2	C4	H9	107.857	C2	C4	H10	107.857
C3	C2	C4	117.006	C3	C5	H11	110.436
C3	C5	H12	110.927	C3	C5	H13	110.927
C4	C6	H14	110.436	C4	C6	H15	110.927
C4	C6	H16	110.927	C5	C3	H7	110.774
C5	C3	H8	110.774	C6	C4	H9	110.774
C6	C4	H10	110.774	H7	C3	H8	105.348
H9	C4	H10	105.348	H11	C5	H12	108.622
H11	C5	H13	108.622	H12	C5	H13	107.203
H14	C6	H15	108.622	H14	C6	H16	108.622
H15	C6	H16	107.203

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

using model chemistry: B3LYP/CEP-121G

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	-0.161
2	C	0.125
3	C	-0.297
4	C	-0.297
5	C	-0.461
6	C	-0.461
7	H	0.157
8	H	0.157
9	H	0.157
10	H	0.157
11	H	0.144
12	H	0.160
13	H	0.160
14	H	0.144
15	H	0.160
16	H	0.160

<r²>	181.963
(<r²>)^1/2	13.489

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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