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	hartrees
Energy at 0K	-271.672466
Energy at 298.15K
HF Energy	-271.672466
Nuclear repulsion energy	239.815512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3031	26.58
2	A₁	3080	2950	1.59
3	A₁	3061	2932	27.11
4	A₁	1812	1736	135.96
5	A₁	1471	1409	7.27
6	A₁	1439	1378	16.58
7	A₁	1393	1334	13.74
8	A₁	1338	1282	3.33
9	A₁	1122	1075	1.15
10	A₁	1028	985	2.90
11	A₁	793	760	2.38
12	A₁	409	392	0.43
13	A₁	182	174	1.02
14	A₂	3167	3034	0.00
15	A₂	3087	2957	0.00
16	A₂	1461	1399	0.00
17	A₂	1248	1195	0.00
18	A₂	985	944	0.00
19	A₂	694	665	0.00
20	A₂	178	171	0.00
21	A₂	17i	16i	0.00
22	B₁	3167	3034	41.69
23	B₁	3097	2967	15.34
24	B₁	1461	1400	15.02
25	B₁	1290	1236	0.48
26	B₁	1127	1079	0.10
27	B₁	810	776	9.63
28	B₁	465	445	0.00
29	B₁	153	147	0.30
30	B₁	69	66	0.37
31	B₂	3164	3031	13.71
32	B₂	3079	2950	45.64
33	B₂	3052	2923	17.08
34	B₂	1472	1410	15.98
35	B₂	1426	1366	1.19
36	B₂	1398	1339	19.32
37	B₂	1385	1327	23.58
38	B₂	1143	1095	47.37
39	B₂	1015	972	25.46
40	B₂	981	940	6.46
41	B₂	624	598	4.37
42	B₂	291	278	13.15

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.276
C2	0.000	0.000	0.064
C3	0.000	1.287	-0.730
C4	0.000	-1.287	-0.730
C5	0.000	2.533	0.133
C6	0.000	-2.533	0.133
H7	0.872	1.264	-1.399
H8	-0.872	1.264	-1.399
H9	-0.872	-1.264	-1.399
H10	0.872	-1.264	-1.399
H11	0.000	3.434	-0.487
H12	-0.881	2.556	0.782
H13	0.881	2.556	0.782
H14	0.000	-3.434	-0.487
H15	0.881	-2.556	0.782
H16	-0.881	-2.556	0.782

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2125	2.3834	2.3834	2.7785	2.7785	3.0843	3.0843	3.0843	3.0843	3.8607	2.7480	2.7480	3.8607	2.7480	2.7480
C2	1.2125		1.5121	1.5121	2.5335	2.5335	2.1204	2.1204	2.1204	2.1204	3.4783	2.7970	2.7970	3.4783	2.7970	2.7970
C3	2.3834	1.5121		2.5744	1.5151	3.9160	1.0994	1.0994	2.7775	2.7775	2.1607	2.1610	2.1610	4.7277	4.2224	4.2224
C4	2.3834	1.5121	2.5744		3.9160	1.5151	2.7775	2.7775	1.0994	1.0994	4.7277	4.2224	4.2224	2.1607	2.1610	2.1610
C5	2.7785	2.5335	1.5151	3.9160		5.0651	2.1720	2.1720	4.1854	4.1854	1.0947	1.0941	1.0941	5.9990	5.2045	5.2045
C6	2.7785	2.5335	3.9160	1.5151	5.0651		4.1854	4.1854	2.1720	2.1720	5.9990	5.2045	5.2045	1.0947	1.0941	1.0941
H7	3.0843	2.1204	1.0994	2.7775	2.1720	4.1854		1.7441	3.0706	2.5272	2.5105	3.0817	2.5348	4.8643	4.3980	4.7344
H8	3.0843	2.1204	1.0994	2.7775	2.1720	4.1854	1.7441		2.5272	3.0706	2.5105	2.5348	3.0817	4.8643	4.7344	4.3980
H9	3.0843	2.1204	2.7775	1.0994	4.1854	2.1720	3.0706	2.5272		1.7441	4.8643	4.3980	4.7344	2.5105	3.0817	2.5348
H10	3.0843	2.1204	2.7775	1.0994	4.1854	2.1720	2.5272	3.0706	1.7441		4.8643	4.7344	4.3980	2.5105	2.5348	3.0817
H11	3.8607	3.4783	2.1607	4.7277	1.0947	5.9990	2.5105	2.5105	4.8643	4.8643		1.7774	1.7774	6.8686	6.1860	6.1860
H12	2.7480	2.7970	2.1610	4.2224	1.0941	5.2045	3.0817	2.5348	4.3980	4.7344	1.7774		1.7613	6.1860	5.4063	5.1114
H13	2.7480	2.7970	2.1610	4.2224	1.0941	5.2045	2.5348	3.0817	4.7344	4.3980	1.7774	1.7613		6.1860	5.1114	5.4063
H14	3.8607	3.4783	4.7277	2.1607	5.9990	1.0947	4.8643	4.8643	2.5105	2.5105	6.8686	6.1860	6.1860		1.7774	1.7774
H15	2.7480	2.7970	4.2224	2.1610	5.2045	1.0941	4.3980	4.7344	3.0817	2.5348	6.1860	5.4063	5.1114	1.7774		1.7613
H16	2.7480	2.7970	4.2224	2.1610	5.2045	1.0941	4.7344	4.3980	2.5348	3.0817	6.1860	5.1114	5.4063	1.7774	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.650	O1	C2	C4	121.650
C2	C3	C5	113.631	C2	C3	H7	107.521
C2	C3	H8	107.521	C2	C4	C6	113.631
C2	C4	H9	107.521	C2	C4	H10	107.521
C3	C2	C4	116.700	C3	C5	H11	110.741
C3	C5	H12	110.802	C3	C5	H13	110.802
C4	C6	H14	110.741	C4	C6	H15	110.802
C4	C6	H16	110.802	C5	C3	H7	111.360
C5	C3	H8	111.360	C6	C4	H9	111.360
C6	C4	H10	111.360	H7	C3	H8	104.977
H9	C4	H10	104.977	H11	C5	H12	108.590
H11	C5	H13	108.590	H12	C5	H13	107.204
H14	C6	H15	108.590	H14	C6	H16	108.590
H15	C6	H16	107.204

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.576
2	C	-0.075
3	C	0.583
4	C	0.583
5	C	0.708
6	C	0.708
7	H	-0.225
8	H	-0.225
9	H	-0.225
10	H	-0.225
11	H	-0.172
12	H	-0.173
13	H	-0.173
14	H	-0.172
15	H	-0.173
16	H	-0.173

<r²>	213.547
(<r²>)^1/2	14.613

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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