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	hartrees
Energy at 0K	-271.664553
Energy at 298.15K
HF Energy	-271.664553
Nuclear repulsion energy	239.376528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3015	23.39
2	A₁	3087	2939	2.89
3	A₁	3062	2916	22.98
4	A₁	1851	1763	143.71
5	A₁	1507	1435	8.24
6	A₁	1473	1403	15.91
7	A₁	1425	1357	15.54
8	A₁	1362	1297	3.67
9	A₁	1129	1075	1.45
10	A₁	1035	986	3.05
11	A₁	800	762	1.78
12	A₁	414	394	0.41
13	A₁	198	188	0.90
14	A₂	3170	3019	0.00
15	A₂	3089	2942	0.00
16	A₂	1502	1430	0.00
17	A₂	1262	1202	0.00
18	A₂	1002	954	0.00
19	A₂	712	678	0.00
20	A₂	214	203	0.00
21	A₂	49	47	0.00
22	B₁	3170	3019	36.89
23	B₁	3100	2952	16.18
24	B₁	1503	1431	16.73
25	B₁	1309	1246	1.46
26	B₁	1144	1089	0.24
27	B₁	820	780	8.86
28	B₁	468	446	0.00
29	B₁	196	187	0.28
30	B₁	69	66	0.30
31	B₂	3166	3015	14.63
32	B₂	3087	2939	44.34
33	B₂	3054	2908	9.72
34	B₂	1508	1436	14.69
35	B₂	1460	1390	2.74
36	B₂	1427	1359	2.76
37	B₂	1407	1340	40.99
38	B₂	1151	1096	53.27
39	B₂	1027	978	11.16
40	B₂	985	938	14.05
41	B₂	634	604	4.96
42	B₂	314	299	12.34

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.273
C2	0.000	0.000	0.061
C3	0.000	1.293	-0.737
C4	0.000	-1.293	-0.737
C5	0.000	2.536	0.141
C6	0.000	-2.536	0.141
H7	0.874	1.274	-1.402
H8	-0.874	1.274	-1.402
H9	-0.874	-1.274	-1.402
H10	0.874	-1.274	-1.402
H11	0.000	3.441	-0.472
H12	-0.880	2.551	0.788
H13	0.880	2.551	0.788
H14	0.000	-3.441	-0.472
H15	0.880	-2.551	0.788
H16	-0.880	-2.551	0.788

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2126	2.3902	2.3902	2.7778	2.7778	3.0893	3.0893	3.0893	3.0893	3.8585	2.7422	2.7422	3.8585	2.7422	2.7422
C2	1.2126		1.5192	1.5192	2.5377	2.5377	2.1274	2.1274	2.1274	2.1274	3.4823	2.7952	2.7952	3.4823	2.7952	2.7952
C3	2.3902	1.5192		2.5856	1.5223	3.9286	1.0981	1.0981	2.7915	2.7915	2.1649	2.1644	2.1644	4.7415	4.2283	4.2283
C4	2.3902	1.5192	2.5856		3.9286	1.5223	2.7915	2.7915	1.0981	1.0981	4.7415	4.2283	4.2283	2.1649	2.1644	2.1644
C5	2.7778	2.5377	1.5223	3.9286		5.0729	2.1767	2.1767	4.2026	4.2026	1.0927	1.0924	1.0924	6.0091	5.2039	5.2039
C6	2.7778	2.5377	3.9286	1.5223	5.0729		4.2026	4.2026	2.1767	2.1767	6.0091	5.2039	5.2039	1.0927	1.0924	1.0924
H7	3.0893	2.1274	1.0981	2.7915	2.1767	4.2026		1.7470	3.0890	2.5476	2.5154	3.0829	2.5358	4.8848	4.4080	4.7438
H8	3.0893	2.1274	1.0981	2.7915	2.1767	4.2026	1.7470		2.5476	3.0890	2.5154	2.5358	3.0829	4.8848	4.7438	4.4080
H9	3.0893	2.1274	2.7915	1.0981	4.2026	2.1767	3.0890	2.5476		1.7470	4.8848	4.4080	4.7438	2.5154	3.0829	2.5358
H10	3.0893	2.1274	2.7915	1.0981	4.2026	2.1767	2.5476	3.0890	1.7470		4.8848	4.7438	4.4080	2.5154	2.5358	3.0829
H11	3.8585	3.4823	2.1649	4.7415	1.0927	6.0091	2.5154	2.5154	4.8848	4.8848		1.7756	1.7756	6.8827	6.1867	6.1867
H12	2.7422	2.7952	2.1644	4.2283	1.0924	5.2039	3.0829	2.5358	4.4080	4.7438	1.7756		1.7595	6.1867	5.3978	5.1030
H13	2.7422	2.7952	2.1644	4.2283	1.0924	5.2039	2.5358	3.0829	4.7438	4.4080	1.7756	1.7595		6.1867	5.1030	5.3978
H14	3.8585	3.4823	4.7415	2.1649	6.0091	1.0927	4.8848	4.8848	2.5154	2.5154	6.8827	6.1867	6.1867		1.7756	1.7756
H15	2.7422	2.7952	4.2283	2.1644	5.2039	1.0924	4.4080	4.7438	3.0829	2.5358	6.1867	5.3978	5.1030	1.7756		1.7595
H16	2.7422	2.7952	4.2283	2.1644	5.2039	1.0924	4.7438	4.4080	2.5358	3.0829	6.1867	5.1030	5.3978	1.7756	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.680	O1	C2	C4	121.680
C2	C3	C5	113.103	C2	C3	H7	107.661
C2	C3	H8	107.661	C2	C4	C6	113.103
C2	C4	H9	107.661	C2	C4	H10	107.661
C3	C2	C4	116.639	C3	C5	H11	110.692
C3	C5	H12	110.670	C3	C5	H13	110.670
C4	C6	H14	110.692	C4	C6	H15	110.670
C4	C6	H16	110.670	C5	C3	H7	111.312
C5	C3	H8	111.312	C6	C4	H9	111.312
C6	C4	H10	111.312	H7	C3	H8	105.401
H9	C4	H10	105.401	H11	C5	H12	108.710
H11	C5	H13	108.710	H12	C5	H13	107.291
H14	C6	H15	108.710	H14	C6	H16	108.710
H15	C6	H16	107.291

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

using model chemistry: M06-2X/6-31+G**

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	-0.412
2	C	0.259
3	C	-0.169
4	C	-0.169
5	C	-0.606
6	C	-0.606
7	H	0.173
8	H	0.173
9	H	0.173
10	H	0.173
11	H	0.155
12	H	0.176
13	H	0.176
14	H	0.155
15	H	0.176
16	H	0.176

<r²>	214.431
(<r²>)^1/2	14.643

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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