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	hartrees
Energy at 0K	-271.053235
Energy at 298.15K
HF Energy	-270.051498
Nuclear repulsion energy	237.515385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3159	3049
2	A₁	3069	2962
3	A₁	3046	2940
4	A₁	1744	1683
5	A₁	1491	1439
6	A₁	1456	1405
7	A₁	1412	1363
8	A₁	1350	1303
9	A₁	1121	1082
10	A₁	1026	990
11	A₁	784	756
12	A₁	408	394
13	A₁	193	186
14	A₂	3164	3054
15	A₂	3081	2974
16	A₂	1487	1435
17	A₂	1258	1214
18	A₂	993	958
19	A₂	710	686
20	A₂	227	219
21	A₂	31	30
22	B₁	3165	3054
23	B₁	3091	2983
24	B₁	1487	1435
25	B₁	1296	1251
26	B₁	1133	1093
27	B₁	814	785
28	B₁	464	448
29	B₁	204	197
30	B₁	68	66
31	B₂	3158	3048
32	B₂	3069	2962
33	B₂	3038	2932
34	B₂	1492	1440
35	B₂	1444	1393
36	B₂	1414	1364
37	B₂	1395	1346
38	B₂	1148	1108
39	B₂	1017	982
40	B₂	983	948
41	B₂	618	597
42	B₂	309	299

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.291
C2	0.000	0.000	0.063
C3	0.000	1.300	-0.744
C4	0.000	-1.300	-0.744
C5	0.000	2.550	0.139
C6	0.000	-2.550	0.139
H7	0.882	1.281	-1.416
H8	-0.882	1.281	-1.416
H9	-0.882	-1.281	-1.416
H10	0.882	-1.281	-1.416
H11	0.000	3.466	-0.478
H12	-0.889	2.564	0.792
H13	0.889	2.564	0.792
H14	0.000	-3.466	-0.478
H15	0.889	-2.564	0.792
H16	-0.889	-2.564	0.792

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2280	2.4147	2.4147	2.7982	2.7982	3.1220	3.1220	3.1220	3.1220	3.8910	2.7595	2.7595	3.8910	2.7595	2.7595
C2	1.2280		1.5301	1.5301	2.5510	2.5510	2.1464	2.1464	2.1464	2.1464	3.5076	2.8104	2.8104	3.5076	2.8104	2.8104
C3	2.4147	1.5301		2.6001	1.5300	3.9498	1.1090	1.1090	2.8096	2.8096	2.1819	2.1792	2.1792	4.7731	4.2526	4.2526
C4	2.4147	1.5301	2.6001		3.9498	1.5300	2.8096	2.8096	1.1090	1.1090	4.7731	4.2526	4.2526	2.1819	2.1792	2.1792
C5	2.7982	2.5510	1.5300	3.9498		5.0998	2.1916	2.1916	4.2277	4.2277	1.1039	1.1034	1.1034	6.0471	5.2321	5.2321
C6	2.7982	2.5510	3.9498	1.5300	5.0998		4.2277	4.2277	2.1916	2.1916	6.0471	5.2321	5.2321	1.1039	1.1034	1.1034
H7	3.1220	2.1464	1.1090	2.8096	2.1916	4.2277		1.7641	3.1114	2.5630	2.5354	3.1077	2.5538	4.9186	4.4348	4.7753
H8	3.1220	2.1464	1.1090	2.8096	2.1916	4.2277	1.7641		2.5630	3.1114	2.5354	2.5538	3.1077	4.9186	4.7753	4.4348
H9	3.1220	2.1464	2.8096	1.1090	4.2277	2.1916	3.1114	2.5630		1.7641	4.9186	4.4348	4.7753	2.5354	3.1077	2.5538
H10	3.1220	2.1464	2.8096	1.1090	4.2277	2.1916	2.5630	3.1114	1.7641		4.9186	4.7753	4.4348	2.5354	2.5538	3.1077
H11	3.8910	3.5076	2.1819	4.7731	1.1039	6.0471	2.5354	2.5354	4.9186	4.9186		1.7932	1.7932	6.9313	6.2262	6.2262
H12	2.7595	2.8104	2.1792	4.2526	1.1034	5.2321	3.1077	2.5538	4.4348	4.7753	1.7932		1.7775	6.2262	5.4282	5.1290
H13	2.7595	2.8104	2.1792	4.2526	1.1034	5.2321	2.5538	3.1077	4.7753	4.4348	1.7932	1.7775		6.2262	5.1290	5.4282
H14	3.8910	3.5076	4.7731	2.1819	6.0471	1.1039	4.9186	4.9186	2.5354	2.5354	6.9313	6.2262	6.2262		1.7932	1.7932
H15	2.7595	2.8104	4.2526	2.1792	5.2321	1.1034	4.4348	4.7753	3.1077	2.5538	6.2262	5.4282	5.1290	1.7932		1.7775
H16	2.7595	2.8104	4.2526	2.1792	5.2321	1.1034	4.7753	4.4348	2.5538	3.1077	6.2262	5.1290	5.4282	1.7932	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.828	O1	C2	C4	121.828
C2	C3	C5	112.948	C2	C3	H7	107.777
C2	C3	H8	107.777	C2	C4	C6	112.948
C2	C4	H9	107.777	C2	C4	H10	107.777
C3	C2	C4	116.345	C3	C5	H11	110.823
C3	C5	H12	110.641	C3	C5	H13	110.641
C4	C6	H14	110.823	C4	C6	H15	110.641
C4	C6	H16	110.641	C5	C3	H7	111.292
C5	C3	H8	111.292	C6	C4	H9	111.292
C6	C4	H10	111.292	H7	C3	H8	105.382
H9	C4	H10	105.382	H11	C5	H12	108.661
H11	C5	H13	108.661	H12	C5	H13	107.312
H14	C6	H15	108.661	H14	C6	H16	108.661
H15	C6	H16	107.312

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

using model chemistry: MP4=FULL/cc-pVDZ

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=FULL/cc-pVDZ

States and conformations

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