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	hartrees
Energy at 0K	-271.139073
Energy at 298.15K
HF Energy	-270.099775
Nuclear repulsion energy	238.028975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3135	3040
2	A₁	3054	2962
3	A₁	3035	2943
4	A₁	1731	1679
5	A₁	1510	1465
6	A₁	1476	1431
7	A₁	1429	1385
8	A₁	1355	1314
9	A₁	1123	1089
10	A₁	1023	992
11	A₁	782	759
12	A₁	405	393
13	A₁	193	187
14	A₂	3140	3045
15	A₂	3064	2971
16	A₂	1507	1461
17	A₂	1269	1231
18	A₂	999	969
19	A₂	718	696
20	A₂	222	216
21	A₂	40i	39i
22	B₁	3141	3046
23	B₁	3073	2980
24	B₁	1507	1461
25	B₁	1304	1265
26	B₁	1143	1109
27	B₁	821	796
28	B₁	455	441
29	B₁	202	196
30	B₁	62	60
31	B₂	3135	3040
32	B₂	3053	2961
33	B₂	3026	2934
34	B₂	1511	1465
35	B₂	1465	1421
36	B₂	1429	1386
37	B₂	1397	1354
38	B₂	1150	1115
39	B₂	1016	986
40	B₂	978	948
41	B₂	619	601
42	B₂	310	300

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.289
C2	0.000	0.000	0.065
C3	0.000	1.299	-0.743
C4	0.000	-1.299	-0.743
C5	0.000	2.550	0.138
C6	0.000	-2.550	0.138
H7	0.878	1.279	-1.407
H8	-0.878	1.279	-1.407
H9	-0.878	-1.279	-1.407
H10	0.878	-1.279	-1.407
H11	0.000	3.457	-0.479
H12	-0.883	2.563	0.786
H13	0.883	2.563	0.786
H14	0.000	-3.457	-0.479
H15	0.883	-2.563	0.786
H16	-0.883	-2.563	0.786

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2233	2.4110	2.4110	2.7973	2.7973	3.1098	3.1098	3.1098	3.1098	3.8821	2.7575	2.7575	3.8821	2.7575	2.7575
C2	1.2233		1.5296	1.5296	2.5508	2.5508	2.1385	2.1385	2.1385	2.1385	3.4991	2.8053	2.8053	3.4991	2.8053	2.8053
C3	2.4110	1.5296		2.5976	1.5299	3.9481	1.1012	1.1012	2.8030	2.8030	2.1739	2.1714	2.1714	4.7627	4.2464	4.2464
C4	2.4110	1.5296	2.5976		3.9481	1.5299	2.8030	2.8030	1.1012	1.1012	4.7627	4.2464	4.2464	2.1739	2.1714	2.1714
C5	2.7973	2.5508	1.5299	3.9481		5.0996	2.1846	2.1846	4.2209	4.2209	1.0966	1.0955	1.0955	6.0379	5.2290	5.2290
C6	2.7973	2.5508	3.9481	1.5299	5.0996		4.2209	4.2209	2.1846	2.1846	6.0379	5.2290	5.2290	1.0966	1.0955	1.0955
H7	3.1098	2.1385	1.1012	2.8030	2.1846	4.2209		1.7568	3.1030	2.5578	2.5249	3.0918	2.5406	4.9048	4.4235	4.7615
H8	3.1098	2.1385	1.1012	2.8030	2.1846	4.2209	1.7568		2.5578	3.1030	2.5249	2.5406	3.0918	4.9048	4.7615	4.4235
H9	3.1098	2.1385	2.8030	1.1012	4.2209	2.1846	3.1030	2.5578		1.7568	4.9048	4.4235	4.7615	2.5249	3.0918	2.5406
H10	3.1098	2.1385	2.8030	1.1012	4.2209	2.1846	2.5578	3.1030	1.7568		4.9048	4.7615	4.4235	2.5249	2.5406	3.0918
H11	3.8821	3.4991	2.1739	4.7627	1.0966	6.0379	2.5249	2.5249	4.9048	4.9048		1.7823	1.7823	6.9131	6.2142	6.2142
H12	2.7575	2.8053	2.1714	4.2464	1.0955	5.2290	3.0918	2.5406	4.4235	4.7615	1.7823		1.7669	6.2142	5.4224	5.1265
H13	2.7575	2.8053	2.1714	4.2464	1.0955	5.2290	2.5406	3.0918	4.7615	4.4235	1.7823	1.7669		6.2142	5.1265	5.4224
H14	3.8821	3.4991	4.7627	2.1739	6.0379	1.0966	4.9048	4.9048	2.5249	2.5249	6.9131	6.2142	6.2142		1.7823	1.7823
H15	2.7575	2.8053	4.2464	2.1714	5.2290	1.0955	4.4235	4.7615	3.0918	2.5406	6.2142	5.4224	5.1265	1.7823		1.7669
H16	2.7575	2.8053	4.2464	2.1714	5.2290	1.0955	4.7615	4.4235	2.5406	3.0918	6.2142	5.1265	5.4224	1.7823	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.886	O1	C2	C4	121.886
C2	C3	C5	112.966	C2	C3	H7	107.643
C2	C3	H8	107.643	C2	C4	C6	112.966
C2	C4	H9	107.643	C2	C4	H10	107.643
C3	C2	C4	116.228	C3	C5	H11	110.637
C3	C5	H12	110.508	C3	C5	H13	110.508
C4	C6	H14	110.637	C4	C6	H15	110.508
C4	C6	H16	110.508	C5	C3	H7	111.210
C5	C3	H8	111.210	C6	C4	H9	111.210
C6	C4	H10	111.210	H7	C3	H8	105.821
H9	C4	H10	105.821	H11	C5	H12	108.798
H11	C5	H13	108.798	H12	C5	H13	107.509
H14	C6	H15	108.798	H14	C6	H16	108.798
H15	C6	H16	107.509

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

using model chemistry: MP4/6-311G**

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: MP4/6-311G**

States and conformations

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