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	hartrees
Energy at 0K	-271.522485
Energy at 298.15K
HF Energy	-271.522485
Nuclear repulsion energy	238.157988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3053	3032	26.88
2	A₁	2984	2963	3.00
3	A₁	2954	2934	24.24
4	A₁	1726	1714	110.33
5	A₁	1448	1438	6.26
6	A₁	1406	1396	19.27
7	A₁	1363	1353	10.25
8	A₁	1297	1288	10.17
9	A₁	1084	1076	1.49
10	A₁	997	991	1.80
11	A₁	760	755	3.28
12	A₁	398	395	0.53
13	A₁	188	186	0.72
14	A₂	3055	3034	0.00
15	A₂	2969	2949	0.00
16	A₂	1439	1429	0.00
17	A₂	1218	1209	0.00
18	A₂	963	956	0.00
19	A₂	682	677	0.00
20	A₂	185	184	0.00
21	A₂	38	37	0.00
22	B₁	3056	3034	39.12
23	B₁	2980	2959	15.10
24	B₁	1439	1429	15.12
25	B₁	1260	1251	0.45
26	B₁	1096	1089	0.25
27	B₁	795	790	10.41
28	B₁	451	448	0.25
29	B₁	161	160	0.28
30	B₁	68	68	0.23
31	B₂	3053	3032	12.34
32	B₂	2983	2962	43.50
33	B₂	2945	2925	16.14
34	B₂	1448	1438	11.84
35	B₂	1391	1382	2.85
36	B₂	1363	1353	4.79
37	B₂	1328	1319	36.23
38	B₂	1104	1096	56.15
39	B₂	972	965	16.70
40	B₂	949	943	24.04
41	B₂	601	597	1.60
42	B₂	296	294	12.41

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.294
C2	0.000	0.000	0.073
C3	0.000	1.294	-0.732
C4	0.000	-1.294	-0.732
C5	0.000	2.554	0.126
C6	0.000	-2.554	0.126
H7	0.874	1.268	-1.406
H8	-0.874	1.268	-1.406
H9	-0.874	-1.268	-1.406
H10	0.874	-1.268	-1.406
H11	0.000	3.455	-0.502
H12	-0.882	2.585	0.778
H13	0.882	2.585	0.778
H14	0.000	-3.455	-0.502
H15	0.882	-2.585	0.778
H16	-0.882	-2.585	0.778

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2207	2.4037	2.4037	2.8086	2.8086	3.1080	3.1080	3.1080	3.1080	3.8940	2.7794	2.7794	3.8940	2.7794	2.7794
C2	1.2207		1.5242	1.5242	2.5547	2.5547	2.1351	2.1351	2.1351	2.1351	3.5027	2.8204	2.8204	3.5027	2.8204	2.8204
C3	2.4037	1.5242		2.5889	1.5237	3.9429	1.1040	1.1040	2.7901	2.7901	2.1729	2.1727	2.1727	4.7552	4.2547	4.2547
C4	2.4037	1.5242	2.5889		3.9429	1.5237	2.7901	2.7901	1.1040	1.1040	4.7552	4.2547	4.2547	2.1729	2.1727	2.1727
C5	2.8086	2.5547	1.5237	3.9429		5.1082	2.1825	2.1825	4.2093	4.2093	1.0982	1.0976	1.0976	6.0420	5.2545	5.2545
C6	2.8086	2.5547	3.9429	1.5237	5.1082		4.2093	4.2093	2.1825	2.1825	6.0420	5.2545	5.2545	1.0982	1.0976	1.0976
H7	3.1080	2.1351	1.1040	2.7901	2.1825	4.2093		1.7475	3.0798	2.5360	2.5227	3.0960	2.5497	4.8877	4.4283	4.7638
H8	3.1080	2.1351	1.1040	2.7901	2.1825	4.2093	1.7475		2.5360	3.0798	2.5227	2.5497	3.0960	4.8877	4.7638	4.4283
H9	3.1080	2.1351	2.7901	1.1040	4.2093	2.1825	3.0798	2.5360		1.7475	4.8877	4.4283	4.7638	2.5227	3.0960	2.5497
H10	3.1080	2.1351	2.7901	1.1040	4.2093	2.1825	2.5360	3.0798	1.7475		4.8877	4.7638	4.4283	2.5227	2.5497	3.0960
H11	3.8940	3.5027	2.1729	4.7552	1.0982	6.0420	2.5227	2.5227	4.8877	4.8877		1.7817	1.7817	6.9104	6.2365	6.2365
H12	2.7794	2.8204	2.1727	4.2547	1.0976	5.2545	3.0960	2.5497	4.4283	4.7638	1.7817		1.7649	6.2365	5.4620	5.1690
H13	2.7794	2.8204	2.1727	4.2547	1.0976	5.2545	2.5497	3.0960	4.7638	4.4283	1.7817	1.7649		6.2365	5.1690	5.4620
H14	3.8940	3.5027	4.7552	2.1729	6.0420	1.0982	4.8877	4.8877	2.5227	2.5227	6.9104	6.2365	6.2365		1.7817	1.7817
H15	2.7794	2.8204	4.2547	2.1727	5.2545	1.0976	4.4283	4.7638	3.0960	2.5497	6.2365	5.4620	5.1690	1.7817		1.7649
H16	2.7794	2.8204	4.2547	2.1727	5.2545	1.0976	4.7638	4.4283	2.5497	3.0960	6.2365	5.1690	5.4620	1.7817	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.867	O1	C2	C4	121.867
C2	C3	C5	113.896	C2	C3	H7	107.586
C2	C3	H8	107.586	C2	C4	C6	113.896
C2	C4	H9	107.586	C2	C4	H10	107.586
C3	C2	C4	116.266	C3	C5	H11	110.902
C3	C5	H12	110.921	C3	C5	H13	110.921
C4	C6	H14	110.902	C4	C6	H15	110.921
C4	C6	H16	110.921	C5	C3	H7	111.311
C5	C3	H8	111.311	C6	C4	H9	111.311
C6	C4	H10	111.311	H7	C3	H8	104.637
H9	C4	H10	104.637	H11	C5	H12	108.469
H11	C5	H13	108.469	H12	C5	H13	107.026
H14	C6	H15	108.469	H14	C6	H16	108.469
H15	C6	H16	107.026

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.238
2	C	0.163
3	C	-0.159
4	C	-0.159
5	C	-0.287
6	C	-0.287
7	H	0.093
8	H	0.093
9	H	0.093
10	H	0.093
11	H	0.092
12	H	0.103
13	H	0.103
14	H	0.092
15	H	0.103
16	H	0.103

<r²>	216.617
(<r²>)^1/2	14.718

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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