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	hartrees
Energy at 0K	-271.443853
Energy at 298.15K
HF Energy	-271.443853
Nuclear repulsion energy	237.808132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	3042	23.50
2	A₁	2994	2963	3.59
3	A₁	2961	2930	24.29
4	A₁	1747	1729	98.03
5	A₁	1447	1432	5.43
6	A₁	1405	1391	13.68
7	A₁	1359	1345	8.00
8	A₁	1296	1283	9.54
9	A₁	1085	1074	1.11
10	A₁	998	988	1.75
11	A₁	760	753	2.97
12	A₁	398	394	0.38
13	A₁	186	184	0.56
14	A₂	3075	3043	0.00
15	A₂	2983	2952	0.00
16	A₂	1440	1426	0.00
17	A₂	1216	1204	0.00
18	A₂	959	949	0.00
19	A₂	681	674	0.00
20	A₂	182	180	0.00
21	A₂	32	31	0.00
22	B₁	3076	3044	32.99
23	B₁	2993	2962	15.94
24	B₁	1441	1426	11.65
25	B₁	1258	1245	0.50
26	B₁	1096	1085	0.20
27	B₁	794	786	10.79
28	B₁	453	448	0.24
29	B₁	152	151	0.26
30	B₁	67	67	0.19
31	B₂	3074	3042	12.49
32	B₂	2993	2962	37.96
33	B₂	2952	2921	12.92
34	B₂	1447	1432	10.70
35	B₂	1391	1377	2.68
36	B₂	1359	1345	2.43
37	B₂	1329	1315	29.71
38	B₂	1105	1093	60.89
39	B₂	971	961	22.78
40	B₂	953	944	15.26
41	B₂	602	596	2.20
42	B₂	294	291	12.41

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.290
C2	0.000	0.000	0.069
C3	0.000	1.298	-0.737
C4	0.000	-1.298	-0.737
C5	0.000	2.554	0.133
C6	0.000	-2.554	0.133
H7	0.876	1.276	-1.414
H8	-0.876	1.276	-1.414
H9	-0.876	-1.276	-1.414
H10	0.876	-1.276	-1.414
H11	0.000	3.463	-0.488
H12	-0.885	2.576	0.787
H13	0.885	2.576	0.787
H14	0.000	-3.463	-0.488
H15	0.885	-2.576	0.787
H16	-0.885	-2.576	0.787

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2211	2.4073	2.4073	2.8041	2.8041	3.1158	3.1158	3.1158	3.1158	3.8932	2.7700	2.7700	3.8932	2.7700	2.7700
C2	1.2211		1.5281	1.5281	2.5547	2.5547	2.1435	2.1435	2.1435	2.1435	3.5078	2.8169	2.8169	3.5078	2.8169	2.8169
C3	2.4073	1.5281		2.5964	1.5274	3.9490	1.1071	1.1071	2.8018	2.8018	2.1794	2.1768	2.1768	4.7680	4.2563	4.2563
C4	2.4073	1.5281	2.5964		3.9490	1.5274	2.8018	2.8018	1.1071	1.1071	4.7680	4.2563	4.2563	2.1794	2.1768	2.1768
C5	2.8041	2.5547	1.5274	3.9490		5.1078	2.1892	2.1892	4.2220	4.2220	1.1009	1.1006	1.1006	6.0491	5.2469	5.2469
C6	2.8041	2.5547	3.9490	1.5274	5.1078		4.2220	4.2220	2.1892	2.1892	6.0491	5.2469	5.2469	1.1009	1.1006	1.1006
H7	3.1158	2.1435	1.1071	2.8018	2.1892	4.2220		1.7511	3.0946	2.5515	2.5318	3.1039	2.5566	4.9074	4.4365	4.7729
H8	3.1158	2.1435	1.1071	2.8018	2.1892	4.2220	1.7511		2.5515	3.0946	2.5318	2.5566	3.1039	4.9074	4.7729	4.4365
H9	3.1158	2.1435	2.8018	1.1071	4.2220	2.1892	3.0946	2.5515		1.7511	4.9074	4.4365	4.7729	2.5318	3.1039	2.5566
H10	3.1158	2.1435	2.8018	1.1071	4.2220	2.1892	2.5515	3.0946	1.7511		4.9074	4.7729	4.4365	2.5318	2.5566	3.1039
H11	3.8932	3.5078	2.1794	4.7680	1.1009	6.0491	2.5318	2.5318	4.9074	4.9074		1.7874	1.7874	6.9266	6.2357	6.2357
H12	2.7700	2.8169	2.1768	4.2563	1.1006	5.2469	3.1039	2.5566	4.4365	4.7729	1.7874		1.7692	6.2357	5.4478	5.1525
H13	2.7700	2.8169	2.1768	4.2563	1.1006	5.2469	2.5566	3.1039	4.7729	4.4365	1.7874	1.7692		6.2357	5.1525	5.4478
H14	3.8932	3.5078	4.7680	2.1794	6.0491	1.1009	4.9074	4.9074	2.5318	2.5318	6.9266	6.2357	6.2357		1.7874	1.7874
H15	2.7700	2.8169	4.2563	2.1768	5.2469	1.1006	4.4365	4.7729	3.1039	2.5566	6.2357	5.4478	5.1525	1.7874		1.7692
H16	2.7700	2.8169	4.2563	2.1768	5.2469	1.1006	4.7729	4.4365	2.5566	3.1039	6.2357	5.1525	5.4478	1.7874	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.839	O1	C2	C4	121.839
C2	C3	C5	113.462	C2	C3	H7	107.786
C2	C3	H8	107.786	C2	C4	C6	113.462
C2	C4	H9	107.786	C2	C4	H10	107.786
C3	C2	C4	116.321	C3	C5	H11	110.995
C3	C5	H12	110.805	C3	C5	H13	110.805
C4	C6	H14	110.995	C4	C6	H15	110.805
C4	C6	H16	110.805	C5	C3	H7	111.401
C5	C3	H8	111.401	C6	C4	H9	111.401
C6	C4	H10	111.401	H7	C3	H8	104.526
H9	C4	H10	104.526	H11	C5	H12	108.564
H11	C5	H13	108.564	H12	C5	H13	106.980
H14	C6	H15	108.564	H14	C6	H16	108.564
H15	C6	H16	106.980

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.271
2	C	0.364
3	C	-0.303
4	C	-0.303
5	C	-0.408
6	C	-0.408
7	H	0.131
8	H	0.131
9	H	0.131
10	H	0.131
11	H	0.120
12	H	0.142
13	H	0.142
14	H	0.120
15	H	0.142
16	H	0.142

<r²>	216.373
(<r²>)^1/2	14.710

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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