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	hartrees
Energy at 0K	-271.589576
Energy at 298.15K	-271.581457
HF Energy	-271.806409
Nuclear repulsion energy	235.398707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3040	10.75
2	A'	3103	2994	36.00
3	A'	3050	2943	19.04
4	A'	3036	2930	5.64
5	A'	3027	2921	26.25
6	A'	3004	2899	13.24
7	A'	1812	1748	133.29
8	A'	1508	1455	3.69
9	A'	1486	1434	2.60
10	A'	1465	1414	14.49
11	A'	1449	1398	2.50
12	A'	1411	1361	0.81
13	A'	1394	1345	35.45
14	A'	1381	1332	21.15
15	A'	1321	1274	12.02
16	A'	1181	1140	72.50
17	A'	1128	1088	0.03
18	A'	1052	1015	0.17
19	A'	958	924	5.81
20	A'	903	872	10.54
21	A'	819	791	1.20
22	A'	591	570	12.02
23	A'	389	375	1.15
24	A'	337	326	2.70
25	A'	170	164	4.43
26	A"	3100	2991	63.00
27	A"	3096	2987	3.87
28	A"	3075	2967	0.12
29	A"	3029	2923	8.01
30	A"	1500	1447	4.75
31	A"	1477	1425	8.47
32	A"	1321	1275	0.09
33	A"	1250	1206	0.00
34	A"	1142	1102	1.10
35	A"	974	940	1.01
36	A"	830	801	0.43
37	A"	723	697	3.46
38	A"	477	461	0.10
39	A"	245	236	0.04
40	A"	101	97	0.00
41	A"	82	79	0.57
42	A"	22i	21i	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	-2.434	1.330	0.000
C2	-1.465	0.146	0.000
C3	0.000	0.582	0.000
C4	0.993	-0.574	0.000
C5	2.465	-0.195	0.000
O6	0.633	-1.729	0.000
H7	-3.474	0.990	0.000
H8	-2.293	1.963	0.883
H9	-2.293	1.963	-0.883
H10	-1.646	-0.491	0.872
H11	-1.646	-0.491	-0.872
H12	0.221	1.217	-0.870
H13	0.221	1.217	0.870
H14	3.080	-1.096	0.000
H15	2.703	0.414	-0.879
H16	2.703	0.414	0.879

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5305	2.5467	3.9210	5.1313	4.3325	1.0943	1.0960	1.0960	2.1681	2.1681	2.7968	2.7968	6.0246	5.2925	5.2925
C2	1.5305		1.5283	2.5613	3.9446	2.8139	2.1794	2.1835	2.1835	1.0952	1.0952	2.1789	2.1789	4.7116	4.2684	4.2684
C3	2.5467	1.5283		1.5241	2.5846	2.3964	3.4981	2.8185	2.8185	2.1497	2.1497	1.1001	1.1001	3.5075	2.8479	2.8479
C4	3.9210	2.5613	1.5241		1.5198	1.2099	4.7332	4.2443	4.2443	2.7805	2.7805	2.1360	2.1360	2.1513	2.1620	2.1620
C5	5.1313	3.9446	2.5846	1.5198		2.3892	6.0563	5.2984	5.2984	4.2127	4.2127	2.7906	2.7906	1.0907	1.0959	1.0959
O6	4.3325	2.8139	2.3964	1.2099	2.3892		4.9259	4.7932	4.7932	2.7362	2.7362	3.0998	3.0998	2.5276	3.1065	3.1065
H7	1.0943	2.1794	3.4981	4.7332	6.0563	4.9259		1.7677	1.7677	2.5094	2.5094	3.8034	3.8034	6.8782	6.2666	6.2666
H8	1.0960	2.1835	2.8185	4.2443	5.2984	4.7932	1.7677		1.7670	2.5383	3.0862	3.1546	2.6221	6.2453	5.5199	5.2308
H9	1.0960	2.1835	2.8185	4.2443	5.2984	4.7932	1.7677	1.7670		3.0862	2.5383	2.6221	3.1546	6.2453	5.2308	5.5199
H10	2.1681	1.0952	2.1497	2.7805	4.2127	2.7362	2.5094	2.5383	3.0862		1.7440	3.0726	2.5308	4.8436	4.7752	4.4424
H11	2.1681	1.0952	2.1497	2.7805	4.2127	2.7362	2.5094	3.0862	2.5383	1.7440		2.5308	3.0726	4.8436	4.4424	4.7752
H12	2.7968	2.1789	1.1001	2.1360	2.7906	3.0998	3.8034	3.1546	2.6221	3.0726	2.5308		1.7410	3.7791	2.6092	3.1417
H13	2.7968	2.1789	1.1001	2.1360	2.7906	3.0998	3.8034	2.6221	3.1546	2.5308	3.0726	1.7410		3.7791	3.1417	2.6092
H14	6.0246	4.7116	3.5075	2.1513	1.0907	2.5276	6.8782	6.2453	6.2453	4.8436	4.8436	3.7791	3.7791		1.7870	1.7870
H15	5.2925	4.2684	2.8479	2.1620	1.0959	3.1065	6.2666	5.5199	5.2308	4.7752	4.4424	2.6092	3.1417	1.7870		1.7590
H16	5.2925	4.2684	2.8479	2.1620	1.0959	3.1065	6.2666	5.2308	5.5199	4.4424	4.7752	3.1417	2.6092	1.7870	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.613	C1	C2	H10	110.129
C1	C2	H11	110.129	C2	C1	H7	111.137
C2	C1	H8	111.362	C2	C1	H9	111.362
C2	C3	C4	114.034	C2	C3	H12	110.805
C2	C3	H13	110.805	C3	C2	H10	108.990
C3	C2	H11	108.990	C3	C4	C5	115.955
C3	C4	O6	122.172	C4	C3	H12	107.946
C4	C3	H13	107.946	C4	C5	H14	109.723
C4	C5	H15	110.523	C4	C5	H16	110.523
C5	C4	O6	121.872	H7	C1	H8	107.639
H7	C1	H9	107.639	H8	C1	H9	107.512
H10	C2	H11	105.750	H12	C3	H13	104.840
H14	C5	H15	109.592	H14	C5	H16	109.592
H15	C5	H16	106.840

All results from a given calculation for C₅H₁₀O (2-Pentanone)

using model chemistry: G4

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 (2-Pentanone)

using model chemistry: G4

States and conformations

All results from a given calculation for C₅H₁₀O (2-Pentanone)