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	hartrees
Energy at 0K	-269.891796
Energy at 298.15K
HF Energy	-269.695502
Nuclear repulsion energy	237.949368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	3162	24.65
2	A₁	3094	3094	2.41
3	A₁	3072	3072	16.98
4	A₁	1702	1702	37.25
5	A₁	1583	1583	6.55
6	A₁	1537	1537	25.50
7	A₁	1489	1489	9.32
8	A₁	1389	1389	10.53
9	A₁	1140	1140	4.32
10	A₁	1022	1022	1.59
11	A₁	777	777	1.61
12	A₁	423	423	0.33
13	A₁	202	202	0.32
14	A₂	3167	3167	0.00
15	A₂	3093	3093	0.00
16	A₂	1584	1584	0.00
17	A₂	1321	1321	0.00
18	A₂	1067	1067	0.00
19	A₂	752	752	0.00
20	A₂	198	198	0.00
21	A₂	46	46	0.00
22	B₁	3167	3167	39.55
23	B₁	3103	3103	12.21
24	B₁	1585	1585	14.69
25	B₁	1362	1362	0.93
26	B₁	1187	1187	0.51
27	B₁	858	858	13.74
28	B₁	489	489	0.59
29	B₁	164	164	0.15
30	B₁	65	65	0.13
31	B₂	3161	3161	13.92
32	B₂	3094	3094	32.20
33	B₂	3063	3063	8.79
34	B₂	1583	1583	9.57
35	B₂	1531	1531	2.17
36	B₂	1490	1490	11.95
37	B₂	1395	1395	22.71
38	B₂	1153	1153	77.76
39	B₂	1056	1056	5.36
40	B₂	957	957	17.73
41	B₂	634	634	1.65
42	B₂	327	327	17.14

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.292
C2	0.000	0.000	0.050
C3	0.000	1.297	-0.759
C4	0.000	-1.297	-0.759
C5	0.000	2.535	0.152
C6	0.000	-2.535	0.152
H7	0.880	1.292	-1.415
H8	-0.880	1.292	-1.415
H9	-0.880	-1.292	-1.415
H10	0.880	-1.292	-1.415
H11	0.000	3.453	-0.441
H12	-0.881	2.529	0.797
H13	0.881	2.529	0.797
H14	0.000	-3.453	-0.441
H15	0.881	-2.529	0.797
H16	-0.881	-2.529	0.797

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2416	2.4263	2.4263	2.7794	2.7794	3.1258	3.1258	3.1258	3.1258	3.8629	2.7232	2.7232	3.8629	2.7232	2.7232
C2	1.2416		1.5284	1.5284	2.5373	2.5373	2.1425	2.1425	2.1425	2.1425	3.4874	2.7803	2.7803	3.4874	2.7803	2.7803
C3	2.4263	1.5284		2.5933	1.5379	3.9389	1.0973	1.0973	2.8119	2.8119	2.1794	2.1720	2.1720	4.7600	4.2231	4.2231
C4	2.4263	1.5284	2.5933		3.9389	1.5379	2.8119	2.8119	1.0973	1.0973	4.7600	4.2231	4.2231	2.1794	2.1720	2.1720
C5	2.7794	2.5373	1.5379	3.9389		5.0705	2.1854	2.1854	4.2286	4.2286	1.0925	1.0919	1.0919	6.0172	5.1806	5.1806
C6	2.7794	2.5373	3.9389	1.5379	5.0705		4.2286	4.2286	2.1854	2.1854	6.0172	5.1806	5.1806	1.0925	1.0919	1.0919
H7	3.1258	2.1425	1.0973	2.8119	2.1854	4.2286		1.7592	3.1264	2.5845	2.5279	3.0862	2.5347	4.9232	4.4155	4.7536
H8	3.1258	2.1425	1.0973	2.8119	2.1854	4.2286	1.7592		2.5845	3.1264	2.5279	2.5347	3.0862	4.9232	4.7536	4.4155
H9	3.1258	2.1425	2.8119	1.0973	4.2286	2.1854	3.1264	2.5845		1.7592	4.9232	4.4155	4.7536	2.5279	3.0862	2.5347
H10	3.1258	2.1425	2.8119	1.0973	4.2286	2.1854	2.5845	3.1264	1.7592		4.9232	4.7536	4.4155	2.5279	2.5347	3.0862
H11	3.8629	3.4874	2.1794	4.7600	1.0925	6.0172	2.5279	2.5279	4.9232	4.9232		1.7784	1.7784	6.9053	6.1716	6.1716
H12	2.7232	2.7803	2.1720	4.2231	1.0919	5.1806	3.0862	2.5347	4.4155	4.7536	1.7784		1.7621	6.1716	5.3560	5.0579
H13	2.7232	2.7803	2.1720	4.2231	1.0919	5.1806	2.5347	3.0862	4.7536	4.4155	1.7784	1.7621		6.1716	5.0579	5.3560
H14	3.8629	3.4874	4.7600	2.1794	6.0172	1.0925	4.9232	4.9232	2.5279	2.5279	6.9053	6.1716	6.1716		1.7784	1.7784
H15	2.7232	2.7803	4.2231	2.1720	5.1806	1.0919	4.4155	4.7536	3.0862	2.5347	6.1716	5.3560	5.0579	1.7784		1.7621
H16	2.7232	2.7803	4.2231	2.1720	5.1806	1.0919	4.7536	4.4155	2.5347	3.0862	6.1716	5.0579	5.3560	1.7784	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.966	O1	C2	C4	121.966
C2	C3	C5	111.679	C2	C3	H7	108.247
C2	C3	H8	108.247	C2	C4	C6	111.679
C2	C4	H9	108.247	C2	C4	H10	108.247
C3	C2	C4	116.067	C3	C5	H11	110.755
C3	C5	H12	110.210	C3	C5	H13	110.210
C4	C6	H14	110.755	C4	C6	H15	110.210
C4	C6	H16	110.210	C5	C3	H7	110.953
C5	C3	H8	110.953	C6	C4	H9	110.953
C6	C4	H10	110.953	H7	C3	H8	106.569
H9	C4	H10	106.569	H11	C5	H12	109.002
H11	C5	H13	109.002	H12	C5	H13	107.589
H14	C6	H15	109.002	H14	C6	H16	109.002
H15	C6	H16	107.589

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

using model chemistry: B2PLYP/3-21G

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	-0.439
2	C	0.457
3	C	-0.486
4	C	-0.486
5	C	-0.535
6	C	-0.535
7	H	0.212
8	H	0.212
9	H	0.212
10	H	0.212
11	H	0.182
12	H	0.203
13	H	0.203
14	H	0.182
15	H	0.203
16	H	0.203

<r²>	215.254
(<r²>)^1/2	14.672

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

using model chemistry: B2PLYP/3-21G

States and conformations

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