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	hartrees
Energy at 0K	-270.971672
Energy at 298.15K
HF Energy	-270.029877
Nuclear repulsion energy	238.313662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3154	3032
2	A₁	3073	2955
3	A₁	3042	2925
4	A₁	1747	1680
5	A₁	1544	1485
6	A₁	1517	1458
7	A₁	1461	1404
8	A₁	1387	1333
9	A₁	1141	1097
10	A₁	1042	1002
11	A₁	794	763
12	A₁	416	400
13	A₁	198	191
14	A₂	3163	3041
15	A₂	3070	2952
16	A₂	1540	1481
17	A₂	1291	1242
18	A₂	1026	986
19	A₂	735	707
20	A₂	223	215
21	A₂	44	43
22	B₁	3163	3042
23	B₁	3080	2962
24	B₁	1541	1482
25	B₁	1327	1276
26	B₁	1167	1122
27	B₁	836	804
28	B₁	464	446
29	B₁	206	198
30	B₁	67	65
31	B₂	3153	3032
32	B₂	3073	2955
33	B₂	3033	2917
34	B₂	1544	1485
35	B₂	1507	1449
36	B₂	1460	1404
37	B₂	1426	1371
38	B₂	1168	1123
39	B₂	1040	1000
40	B₂	993	955
41	B₂	628	604
42	B₂	318	305

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.289
C2	0.000	0.000	0.058
C3	0.000	1.296	-0.742
C4	0.000	-1.296	-0.742
C5	0.000	2.541	0.140
C6	0.000	-2.541	0.140
H7	0.876	1.283	-1.410
H8	-0.876	1.283	-1.410
H9	-0.876	-1.283	-1.410
H10	0.876	-1.283	-1.410
H11	0.000	3.450	-0.474
H12	-0.883	2.556	0.788
H13	0.883	2.556	0.788
H14	0.000	-3.450	-0.474
H15	0.883	-2.556	0.788
H16	-0.883	-2.556	0.788

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2316	2.4095	2.4095	2.7886	2.7886	3.1146	3.1146	3.1146	3.1146	3.8744	2.7507	2.7507	3.8744	2.7507	2.7507
C2	1.2316		1.5230	1.5230	2.5420	2.5420	2.1374	2.1374	2.1374	2.1374	3.4905	2.8015	2.8015	3.4905	2.8015	2.8015
C3	2.4095	1.5230		2.5925	1.5250	3.9369	1.1023	1.1023	2.8047	2.8047	2.1701	2.1698	2.1698	4.7536	4.2383	4.2383
C4	2.4095	1.5230	2.5925		3.9369	1.5250	2.8047	2.8047	1.1023	1.1023	4.7536	4.2383	4.2383	2.1701	2.1698	2.1698
C5	2.7886	2.5420	1.5250	3.9369		5.0814	2.1800	2.1800	4.2178	4.2178	1.0970	1.0956	1.0956	6.0218	5.2135	5.2135
C6	2.7886	2.5420	3.9369	1.5250	5.0814		4.2178	4.2178	2.1800	2.1800	6.0218	5.2135	5.2135	1.0970	1.0956	1.0956
H7	3.1146	2.1374	1.1023	2.8047	2.1800	4.2178		1.7529	3.1073	2.5657	2.5179	3.0902	2.5404	4.9032	4.4240	4.7611
H8	3.1146	2.1374	1.1023	2.8047	2.1800	4.2178	1.7529		2.5657	3.1073	2.5179	2.5404	3.0902	4.9032	4.7611	4.4240
H9	3.1146	2.1374	2.8047	1.1023	4.2178	2.1800	3.1073	2.5657		1.7529	4.9032	4.4240	4.7611	2.5179	3.0902	2.5404
H10	3.1146	2.1374	2.8047	1.1023	4.2178	2.1800	2.5657	3.1073	1.7529		4.9032	4.7611	4.4240	2.5179	2.5404	3.0902
H11	3.8744	3.4905	2.1701	4.7536	1.0970	6.0218	2.5179	2.5179	4.9032	4.9032		1.7807	1.7807	6.8995	6.2006	6.2006
H12	2.7507	2.8015	2.1698	4.2383	1.0956	5.2135	3.0902	2.5404	4.4240	4.7611	1.7807		1.7661	6.2006	5.4093	5.1129
H13	2.7507	2.8015	2.1698	4.2383	1.0956	5.2135	2.5404	3.0902	4.7611	4.4240	1.7807	1.7661		6.2006	5.1129	5.4093
H14	3.8744	3.4905	4.7536	2.1701	6.0218	1.0970	4.9032	4.9032	2.5179	2.5179	6.8995	6.2006	6.2006		1.7807	1.7807
H15	2.7507	2.8015	4.2383	2.1698	5.2135	1.0956	4.4240	4.7611	3.0902	2.5404	6.2006	5.4093	5.1129	1.7807		1.7661
H16	2.7507	2.8015	4.2383	2.1698	5.2135	1.0956	4.7611	4.4240	2.5404	3.0902	6.2006	5.1129	5.4093	1.7807	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.665	O1	C2	C4	121.665
C2	C3	C5	113.022	C2	C3	H7	107.934
C2	C3	H8	107.934	C2	C4	C6	113.022
C2	C4	H9	107.934	C2	C4	H10	107.934
C3	C2	C4	116.670	C3	C5	H11	110.655
C3	C5	H12	110.718	C3	C5	H13	110.718
C4	C6	H14	110.655	C4	C6	H15	110.718
C4	C6	H16	110.718	C5	C3	H7	111.125
C5	C3	H8	111.125	C6	C4	H9	111.125
C6	C4	H10	111.125	H7	C3	H8	105.336
H9	C4	H10	105.336	H11	C5	H12	108.617
H11	C5	H13	108.617	H12	C5	H13	107.419
H14	C6	H15	108.617	H14	C6	H16	108.617
H15	C6	H16	107.419

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

using model chemistry: MP4=FULL/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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All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: MP4=FULL/6-31G*

States and conformations

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