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	hartrees
Energy at 0K	-270.311068
Energy at 298.15K
HF Energy	-270.311068
Nuclear repulsion energy	240.601331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3097	3038	13.59
2	A₁	3010	2953	3.23
3	A₁	2969	2913	16.68
4	A₁	1796	1762	95.41
5	A₁	1457	1429	9.93
6	A₁	1419	1392	15.50
7	A₁	1375	1349	23.52
8	A₁	1307	1282	7.81
9	A₁	1113	1092	0.26
10	A₁	1017	997	4.26
11	A₁	789	774	3.35
12	A₁	413	405	0.24
13	A₁	193	189	0.61
14	A₂	3093	3034	0.00
15	A₂	2995	2938	0.00
16	A₂	1448	1421	0.00
17	A₂	1214	1191	0.00
18	A₂	959	940	0.00
19	A₂	688	675	0.00
20	A₂	184	181	0.00
21	A₂	19	18	0.00
22	B₁	3093	3035	19.55
23	B₁	3005	2947	10.88
24	B₁	1448	1421	21.49
25	B₁	1256	1232	0.54
26	B₁	1102	1081	0.48
27	B₁	799	784	17.47
28	B₁	456	447	0.96
29	B₁	148	145	0.33
30	B₁	70	69	0.21
31	B₂	3097	3038	10.90
32	B₂	3010	2952	27.22
33	B₂	2961	2905	14.92
34	B₂	1457	1429	22.17
35	B₂	1404	1377	2.00
36	B₂	1376	1350	6.44
37	B₂	1365	1339	66.15
38	B₂	1124	1103	44.84
39	B₂	1017	998	24.13
40	B₂	965	947	3.60
41	B₂	617	606	1.85
42	B₂	306	300	15.61

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.263
C2	0.000	0.000	0.044
C3	0.000	1.285	-0.738
C4	0.000	-1.285	-0.738
C5	0.000	2.501	0.150
C6	0.000	-2.501	0.150
H7	0.876	1.271	-1.419
H8	-0.876	1.271	-1.419
H9	-0.876	-1.271	-1.419
H10	0.876	-1.271	-1.419
H11	0.000	3.433	-0.438
H12	-0.883	2.501	0.810
H13	0.883	2.501	0.810
H14	0.000	-3.433	-0.438
H15	0.883	-2.501	0.810
H16	-0.883	-2.501	0.810

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2192	2.3778	2.3778	2.7379	2.7379	3.0940	3.0940	3.0940	3.0940	3.8315	2.6902	2.6902	3.8315	2.6902	2.6902
C2	1.2192		1.5039	1.5039	2.5037	2.5037	2.1262	2.1262	2.1262	2.1262	3.4668	2.7603	2.7603	3.4668	2.7603	2.7603
C3	2.3778	1.5039		2.5695	1.5063	3.8890	1.1093	1.1093	2.7859	2.7859	2.1692	2.1572	2.1572	4.7274	4.1837	4.1837
C4	2.3778	1.5039	2.5695		3.8890	1.5063	2.7859	2.7859	1.1093	1.1093	4.7274	4.1837	4.1837	2.1692	2.1572	2.1572
C5	2.7379	2.5037	1.5063	3.8890		5.0030	2.1777	2.1777	4.1783	4.1783	1.1019	1.1022	1.1022	5.9637	5.1220	5.1220
C6	2.7379	2.5037	3.8890	1.5063	5.0030		4.1783	4.1783	2.1777	2.1777	5.9637	5.1220	5.1220	1.1019	1.1022	1.1022
H7	3.0940	2.1262	1.1093	2.7859	2.1777	4.1783		1.7516	3.0868	2.5417	2.5305	3.0938	2.5453	4.8842	4.3806	4.7204
H8	3.0940	2.1262	1.1093	2.7859	2.1777	4.1783	1.7516		2.5417	3.0868	2.5305	2.5453	3.0938	4.8842	4.7204	4.3806
H9	3.0940	2.1262	2.7859	1.1093	4.1783	2.1777	3.0868	2.5417		1.7516	4.8842	4.3806	4.7204	2.5305	3.0938	2.5453
H10	3.0940	2.1262	2.7859	1.1093	4.1783	2.1777	2.5417	3.0868	1.7516		4.8842	4.7204	4.3806	2.5305	2.5453	3.0938
H11	3.8315	3.4668	2.1692	4.7274	1.1019	5.9637	2.5305	2.5305	4.8842	4.8842		1.7909	1.7909	6.8662	6.1275	6.1275
H12	2.6902	2.7603	2.1572	4.1837	1.1022	5.1220	3.0938	2.5453	4.3806	4.7204	1.7909		1.7656	6.1275	5.3036	5.0011
H13	2.6902	2.7603	2.1572	4.1837	1.1022	5.1220	2.5453	3.0938	4.7204	4.3806	1.7909	1.7656		6.1275	5.0011	5.3036
H14	3.8315	3.4668	4.7274	2.1692	5.9637	1.1019	4.8842	4.8842	2.5305	2.5305	6.8662	6.1275	6.1275		1.7909	1.7909
H15	2.6902	2.7603	4.1837	2.1572	5.1220	1.1022	4.3806	4.7204	3.0938	2.5453	6.1275	5.3036	5.0011	1.7909		1.7656
H16	2.6902	2.7603	4.1837	2.1572	5.1220	1.1022	4.7204	4.3806	2.5453	3.0938	6.1275	5.0011	5.3036	1.7909	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.318	O1	C2	C4	121.318
C2	C3	C5	112.558	C2	C3	H7	107.953
C2	C3	H8	107.953	C2	C4	C6	112.558
C2	C4	H9	107.953	C2	C4	H10	107.953
C3	C2	C4	117.363	C3	C5	H11	111.603
C3	C5	H12	110.626	C3	C5	H13	110.626
C4	C6	H14	111.603	C4	C6	H15	110.626
C4	C6	H16	110.626	C5	C3	H7	111.831
C5	C3	H8	111.831	C6	C4	H9	111.831
C6	C4	H10	111.831	H7	C3	H8	104.281
H9	C4	H10	104.281	H11	C5	H12	108.688
H11	C5	H13	108.688	H12	C5	H13	106.445
H14	C6	H15	108.688	H14	C6	H16	108.688
H15	C6	H16	106.445

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

using model chemistry: SVWN/6-31G*

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	-0.386
2	C	0.406
3	C	-0.410
4	C	-0.410
5	C	-0.530
6	C	-0.530
7	H	0.189
8	H	0.189
9	H	0.189
10	H	0.189
11	H	0.169
12	H	0.192
13	H	0.192
14	H	0.169
15	H	0.192
16	H	0.192

<r²>	210.357
(<r²>)^1/2	14.504

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

using model chemistry: SVWN/6-31G*

States and conformations

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