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	hartrees
Energy at 0K	-269.951649
Energy at 298.15K
HF Energy	-269.951649
Nuclear repulsion energy	238.568156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	2965	66.29
2	A₁	3216	2896	4.16
3	A₁	3203	2884	50.51
4	A₁	1875	1688	149.63
5	A₁	1648	1484	14.84
6	A₁	1628	1466	30.10
7	A₁	1574	1418	9.47
8	A₁	1506	1356	2.69
9	A₁	1222	1100	7.16
10	A₁	1109	999	7.73
11	A₁	847	763	0.00
12	A₁	434	391	0.45
13	A₁	209	188	0.98
14	A₂	3312	2982	0.00
15	A₂	3232	2910	0.00
16	A₂	1641	1478	0.00
17	A₂	1385	1247	0.00
18	A₂	1126	1014	0.00
19	A₂	806	726	0.00
20	A₂	224	202	0.00
21	A₂	25i	22i	0.00
22	B₁	3313	2983	103.25
23	B₁	3246	2923	36.62
24	B₁	1642	1478	17.96
25	B₁	1430	1287	2.09
26	B₁	1275	1148	0.07
27	B₁	910	820	16.23
28	B₁	510	459	0.53
29	B₁	208	187	0.50
30	B₁	61	55	0.60
31	B₂	3293	2965	26.73
32	B₂	3214	2894	70.63
33	B₂	3193	2875	30.30
34	B₂	1649	1484	9.46
35	B₂	1618	1457	0.60
36	B₂	1574	1417	6.99
37	B₂	1530	1378	35.12
38	B₂	1256	1131	53.60
39	B₂	1146	1032	0.20
40	B₂	1029	926	15.16
41	B₂	675	608	13.25
42	B₂	333	300	15.31

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.290
C2	0.000	0.000	0.065
C3	0.000	1.293	-0.734
C4	0.000	-1.293	-0.734
C5	0.000	2.559	0.131
C6	0.000	-2.559	0.131
H7	0.867	1.281	-1.389
H8	-0.867	1.281	-1.389
H9	-0.867	-1.281	-1.389
H10	0.867	-1.281	-1.389
H11	0.000	3.442	-0.498
H12	-0.872	2.592	0.770
H13	0.872	2.592	0.770
H14	0.000	-3.442	-0.498
H15	0.872	-2.592	0.770
H16	-0.872	-2.592	0.770

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2244	2.4016	2.4016	2.8089	2.8089	3.0934	3.0934	3.0934	3.0934	3.8787	2.7833	2.7833	3.8787	2.7833	2.7833
C2	1.2244		1.5204	1.5204	2.5595	2.5595	2.1233	2.1233	2.1233	2.1233	3.4880	2.8239	2.8239	3.4880	2.8239	2.8239
C3	2.4016	1.5204		2.5868	1.5324	3.9479	1.0868	1.0868	2.7947	2.7947	2.1617	2.1700	2.1700	4.7415	4.2564	4.2564
C4	2.4016	1.5204	2.5868		3.9479	1.5324	2.7947	2.7947	1.0868	1.0868	4.7415	4.2564	4.2564	2.1617	2.1700	2.1700
C5	2.8089	2.5595	1.5324	3.9479		5.1173	2.1664	2.1664	4.2198	4.2198	1.0844	1.0823	1.0823	6.0337	5.2626	5.2626
C6	2.8089	2.5595	3.9479	1.5324	5.1173		4.2198	4.2198	2.1664	2.1664	6.0337	5.2626	5.2626	1.0844	1.0823	1.0823
H7	3.0934	2.1233	1.0868	2.7947	2.1664	4.2198		1.7339	3.0940	2.5626	2.4931	3.0669	2.5260	4.8844	4.4343	4.7632
H8	3.0934	2.1233	1.0868	2.7947	2.1664	4.2198	1.7339		2.5626	3.0940	2.4931	2.5260	3.0669	4.8844	4.7632	4.4343
H9	3.0934	2.1233	2.7947	1.0868	4.2198	2.1664	3.0940	2.5626		1.7339	4.8844	4.4343	4.7632	2.4931	3.0669	2.5260
H10	3.0934	2.1233	2.7947	1.0868	4.2198	2.1664	2.5626	3.0940	1.7339		4.8844	4.7632	4.4343	2.4931	2.5260	3.0669
H11	3.8787	3.4880	2.1617	4.7415	1.0844	6.0337	2.4931	2.4931	4.8844	4.8844		1.7588	1.7588	6.8844	6.2270	6.2270
H12	2.7833	2.8239	2.1700	4.2564	1.0823	5.2626	3.0669	2.5260	4.4343	4.7632	1.7588		1.7446	6.2270	5.4688	5.1831
H13	2.7833	2.8239	2.1700	4.2564	1.0823	5.2626	2.5260	3.0669	4.7632	4.4343	1.7588	1.7446		6.2270	5.1831	5.4688
H14	3.8787	3.4880	4.7415	2.1617	6.0337	1.0844	4.8844	4.8844	2.4931	2.4931	6.8844	6.2270	6.2270		1.7588	1.7588
H15	2.7833	2.8239	4.2564	2.1700	5.2626	1.0823	4.4343	4.7632	3.0669	2.5260	6.2270	5.4688	5.1831	1.7588		1.7446
H16	2.7833	2.8239	4.2564	2.1700	5.2626	1.0823	4.7632	4.4343	2.5260	3.0669	6.2270	5.1831	5.4688	1.7588	1.7446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.710	O1	C2	C4	121.710
C2	C3	C5	113.944	C2	C3	H7	107.905
C2	C3	H8	107.905	C2	C4	C6	113.944
C2	C4	H9	107.905	C2	C4	H10	107.905
C3	C2	C4	116.581	C3	C5	H11	110.222
C3	C5	H12	111.015	C3	C5	H13	111.015
C4	C6	H14	110.222	C4	C6	H15	111.015
C4	C6	H16	111.015	C5	C3	H7	110.450
C5	C3	H8	110.450	C6	C4	H9	110.450
C6	C4	H10	110.450	H7	C3	H8	105.822
H9	C4	H10	105.822	H11	C5	H12	108.537
H11	C5	H13	108.537	H12	C5	H13	107.416
H14	C6	H15	108.537	H14	C6	H16	108.537
H15	C6	H16	107.416

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

using model chemistry: HF/SDD

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	-0.388
2	C	0.413
3	C	-0.395
4	C	-0.395
5	C	-0.554
6	C	-0.554
7	H	0.189
8	H	0.189
9	H	0.189
10	H	0.189
11	H	0.173
12	H	0.193
13	H	0.193
14	H	0.173
15	H	0.193
16	H	0.193

<r²>	216.827
(<r²>)^1/2	14.725

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

using model chemistry: HF/SDD

States and conformations

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