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	hartrees
Energy at 0K	-270.966539
Energy at 298.15K
HF Energy	-270.047400
Nuclear repulsion energy	239.564348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3031	24.00
2	A₁	3147	2941	2.22
3	A₁	3122	2917	22.58
4	A₁	1785	1668	60.64
5	A₁	1560	1458	5.38
6	A₁	1522	1422	11.36
7	A₁	1469	1373	8.96
8	A₁	1396	1305	4.47
9	A₁	1153	1078	0.92
10	A₁	1053	984	2.01
11	A₁	808	755	1.70
12	A₁	420	392	0.34
13	A₁	200	187	0.46
14	A₂	3252	3039	0.00
15	A₂	3162	2955	0.00
16	A₂	1557	1455	0.00
17	A₂	1304	1218	0.00
18	A₂	1031	964	0.00
19	A₂	737	689	0.00
20	A₂	229	214	0.00
21	A₂	22	21	0.00
22	B₁	3252	3039	34.96
23	B₁	3171	2963	18.30
24	B₁	1557	1455	10.49
25	B₁	1341	1253	1.37
26	B₁	1175	1098	0.14
27	B₁	840	785	8.12
28	B₁	468	437	0.00
29	B₁	209	195	0.28
30	B₁	65	61	0.15
31	B₂	3243	3030	13.61
32	B₂	3147	2940	35.98
33	B₂	3115	2910	7.87
34	B₂	1560	1458	9.00
35	B₂	1511	1412	1.82
36	B₂	1469	1373	0.06
37	B₂	1438	1344	33.77
38	B₂	1180	1102	58.69
39	B₂	1049	980	10.29
40	B₂	1005	939	13.56
41	B₂	637	595	4.97
42	B₂	319	298	12.80

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.284
C2	0.000	0.000	0.056
C3	0.000	1.291	-0.739
C4	0.000	-1.291	-0.739
C5	0.000	2.529	0.139
C6	0.000	-2.529	0.139
H7	0.869	1.276	-1.401
H8	-0.869	1.276	-1.401
H9	-0.869	-1.276	-1.401
H10	0.869	-1.276	-1.401
H11	0.000	3.431	-0.468
H12	-0.876	2.543	0.782
H13	0.876	2.543	0.782
H14	0.000	-3.431	-0.468
H15	0.876	-2.543	0.782
H16	-0.876	-2.543	0.782

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2273	2.3992	2.3992	2.7762	2.7762	3.0967	3.0967	3.0967	3.0967	3.8527	2.7358	2.7358	3.8527	2.7358	2.7358
C2	1.2273		1.5160	1.5160	2.5307	2.5307	2.1229	2.1229	2.1229	2.1229	3.4712	2.7855	2.7855	3.4712	2.7855	2.7855
C3	2.3992	1.5160		2.5814	1.5183	3.9196	1.0929	1.0929	2.7893	2.7893	2.1576	2.1557	2.1557	4.7297	4.2160	4.2160
C4	2.3992	1.5160	2.5814		3.9196	1.5183	2.7893	2.7893	1.0929	1.0929	4.7297	4.2160	4.2160	2.1576	2.1557	2.1557
C5	2.7762	2.5307	1.5183	3.9196		5.0586	2.1677	2.1677	4.1959	4.1959	1.0875	1.0864	1.0864	5.9915	5.1871	5.1871
C6	2.7762	2.5307	3.9196	1.5183	5.0586		4.1959	4.1959	2.1677	2.1677	5.9915	5.1871	5.1871	1.0875	1.0864	1.0864
H7	3.0967	2.1229	1.0929	2.7893	2.1677	4.1959		1.7390	3.0876	2.5514	2.5044	3.0684	2.5237	4.8765	4.3982	4.7318
H8	3.0967	2.1229	1.0929	2.7893	2.1677	4.1959	1.7390		2.5514	3.0876	2.5044	2.5237	3.0684	4.8765	4.7318	4.3982
H9	3.0967	2.1229	2.7893	1.0929	4.1959	2.1677	3.0876	2.5514		1.7390	4.8765	4.3982	4.7318	2.5044	3.0684	2.5237
H10	3.0967	2.1229	2.7893	1.0929	4.1959	2.1677	2.5514	3.0876	1.7390		4.8765	4.7318	4.3982	2.5044	2.5237	3.0684
H11	3.8527	3.4712	2.1576	4.7297	1.0875	5.9915	2.5044	2.5044	4.8765	4.8765		1.7662	1.7662	6.8625	6.1659	6.1659
H12	2.7358	2.7855	2.1557	4.2160	1.0864	5.1871	3.0684	2.5237	4.3982	4.7318	1.7662		1.7518	6.1659	5.3787	5.0855
H13	2.7358	2.7855	2.1557	4.2160	1.0864	5.1871	2.5237	3.0684	4.7318	4.3982	1.7662	1.7518		6.1659	5.0855	5.3787
H14	3.8527	3.4712	4.7297	2.1576	5.9915	1.0875	4.8765	4.8765	2.5044	2.5044	6.8625	6.1659	6.1659		1.7662	1.7662
H15	2.7358	2.7855	4.2160	2.1557	5.1871	1.0864	4.3982	4.7318	3.0684	2.5237	6.1659	5.3787	5.0855	1.7662		1.7518
H16	2.7358	2.7855	4.2160	2.1557	5.1871	1.0864	4.7318	4.3982	2.5237	3.0684	6.1659	5.0855	5.3787	1.7662	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.637	O1	C2	C4	121.637
C2	C3	C5	113.030	C2	C3	H7	107.819
C2	C3	H8	107.819	C2	C4	C6	113.030
C2	C4	H9	107.819	C2	C4	H10	107.819
C3	C2	C4	116.725	C3	C5	H11	110.702
C3	C5	H12	110.618	C3	C5	H13	110.618
C4	C6	H14	110.702	C4	C6	H15	110.618
C4	C6	H16	110.618	C5	C3	H7	111.190
C5	C3	H8	111.190	C6	C4	H9	111.190
C6	C4	H10	111.190	H7	C3	H8	105.424
H9	C4	H10	105.424	H11	C5	H12	108.674
H11	C5	H13	108.674	H12	C5	H13	107.461
H14	C6	H15	108.674	H14	C6	H16	108.674
H15	C6	H16	107.461

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

using model chemistry: MP2=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: MP2=FULL/6-31G**

States and conformations

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