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	hartrees
Energy at 0K	-271.092501
Energy at 298.15K
HF Energy	-270.101716
Nuclear repulsion energy	238.818900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3012	32.38
2	A₁	3076	2938	1.28
3	A₁	3062	2925	29.70
4	A₁	1861	1777	98.41
5	A₁	1525	1456	6.08
6	A₁	1495	1428	10.40
7	A₁	1448	1383	9.45
8	A₁	1383	1320	3.04
9	A₁	1140	1089	1.29
10	A₁	1039	993	2.00
11	A₁	804	768	0.93
12	A₁	412	393	0.47
13	A₁	198	189	0.44
14	A₂	3160	3018	0.00
15	A₂	3090	2951	0.00
16	A₂	1520	1452	0.00
17	A₂	1286	1228	0.00
18	A₂	1017	972	0.00
19	A₂	730	697	0.00
20	A₂	230	220	0.00
21	A₂	39i	38i	0.00
22	B₁	3161	3019	51.09
23	B₁	3100	2960	20.79
24	B₁	1520	1452	11.98
25	B₁	1325	1265	1.37
26	B₁	1164	1112	0.19
27	B₁	833	796	5.78
28	B₁	470	449	0.04
29	B₁	213	204	0.25
30	B₁	65	62	0.22
31	B₂	3154	3012	16.54
32	B₂	3075	2937	40.33
33	B₂	3054	2917	9.53
34	B₂	1526	1457	10.74
35	B₂	1483	1417	1.11
36	B₂	1449	1384	1.95
37	B₂	1427	1363	32.73
38	B₂	1168	1116	56.31
39	B₂	1038	991	10.76
40	B₂	990	945	14.61
41	B₂	639	611	6.95
42	B₂	317	303	11.85

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.276
C2	0.000	0.000	0.068
C3	0.000	1.295	-0.737
C4	0.000	-1.295	-0.737
C5	0.000	2.547	0.138
C6	0.000	-2.547	0.138
H7	0.876	1.277	-1.400
H8	-0.876	1.277	-1.400
H9	-0.876	-1.277	-1.400
H10	0.876	-1.277	-1.400
H11	0.000	3.450	-0.482
H12	-0.882	2.566	0.785
H13	0.882	2.566	0.785
H14	0.000	-3.450	-0.482
H15	0.882	-2.566	0.785
H16	-0.882	-2.566	0.785

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2078	2.3939	2.3939	2.7900	2.7900	3.0919	3.0919	3.0919	3.0919	3.8720	2.7575	2.7575	3.8720	2.7575	2.7575
C2	1.2078		1.5252	1.5252	2.5484	2.5484	2.1340	2.1340	2.1340	2.1340	3.4936	2.8063	2.8063	3.4936	2.8063	2.8063
C3	2.3939	1.5252		2.5904	1.5278	3.9410	1.0989	1.0989	2.7968	2.7968	2.1700	2.1699	2.1699	4.7522	4.2429	4.2429
C4	2.3939	1.5252	2.5904		3.9410	1.5278	2.7968	2.7968	1.0989	1.0989	4.7522	4.2429	4.2429	2.1700	2.1699	2.1699
C5	2.7900	2.5484	1.5278	3.9410		5.0948	2.1791	2.1791	4.2140	4.2140	1.0949	1.0937	1.0937	6.0294	5.2290	5.2290
C6	2.7900	2.5484	3.9410	1.5278	5.0948		4.2140	4.2140	2.1791	2.1791	6.0294	5.2290	5.2290	1.0949	1.0937	1.0937
H7	3.0919	2.1340	1.0989	2.7968	2.1791	4.2140		1.7523	3.0969	2.5535	2.5169	3.0865	2.5367	4.8943	4.4203	4.7571
H8	3.0919	2.1340	1.0989	2.7968	2.1791	4.2140	1.7523		2.5535	3.0969	2.5169	2.5367	3.0865	4.8943	4.7571	4.4203
H9	3.0919	2.1340	2.7968	1.0989	4.2140	2.1791	3.0969	2.5535		1.7523	4.8943	4.4203	4.7571	2.5169	3.0865	2.5367
H10	3.0919	2.1340	2.7968	1.0989	4.2140	2.1791	2.5535	3.0969	1.7523		4.8943	4.7571	4.4203	2.5169	2.5367	3.0865
H11	3.8720	3.4936	2.1700	4.7522	1.0949	6.0294	2.5169	2.5169	4.8943	4.8943		1.7784	1.7784	6.9002	6.2108	6.2108
H12	2.7575	2.8063	2.1699	4.2429	1.0937	5.2290	3.0865	2.5367	4.4203	4.7571	1.7784		1.7641	6.2108	5.4266	5.1319
H13	2.7575	2.8063	2.1699	4.2429	1.0937	5.2290	2.5367	3.0865	4.7571	4.4203	1.7784	1.7641		6.2108	5.1319	5.4266
H14	3.8720	3.4936	4.7522	2.1700	6.0294	1.0949	4.8943	4.8943	2.5169	2.5169	6.9002	6.2108	6.2108		1.7784	1.7784
H15	2.7575	2.8063	4.2429	2.1699	5.2290	1.0937	4.4203	4.7571	3.0865	2.5367	6.2108	5.4266	5.1319	1.7784		1.7641
H16	2.7575	2.8063	4.2429	2.1699	5.2290	1.0937	4.7571	4.4203	2.5367	3.0865	6.2108	5.1319	5.4266	1.7784	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.876	O1	C2	C4	121.876
C2	C3	C5	113.170	C2	C3	H7	107.718
C2	C3	H8	107.718	C2	C4	C6	113.170
C2	C4	H9	107.718	C2	C4	H10	107.718
C3	C2	C4	116.248	C3	C5	H11	110.580
C3	C5	H12	110.642	C3	C5	H13	110.642
C4	C6	H14	110.580	C4	C6	H15	110.642
C4	C6	H16	110.642	C5	C3	H7	111.065
C5	C3	H8	111.065	C6	C4	H9	111.065
C6	C4	H10	111.065	H7	C3	H8	105.751
H9	C4	H10	105.751	H11	C5	H12	108.695
H11	C5	H13	108.695	H12	C5	H13	107.498
H14	C6	H15	108.695	H14	C6	H16	108.695
H15	C6	H16	107.498

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

using model chemistry: CCD/6-311G**

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

using model chemistry: CCD/6-311G**

States and conformations

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