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	hartrees
Energy at 0K	-271.024721
Energy at 298.15K
HF Energy	-270.086608
Nuclear repulsion energy	238.610831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	2985	35.17
2	A₁	3057	2915	0.93
3	A₁	3041	2899	31.15
4	A₁	1828	1743	98.09
5	A₁	1530	1459	10.42
6	A₁	1506	1436	14.67
7	A₁	1455	1387	12.13
8	A₁	1388	1323	3.03
9	A₁	1140	1087	1.78
10	A₁	1042	993	2.81
11	A₁	802	764	1.10
12	A₁	414	394	0.49
13	A₁	199	190	0.50
14	A₂	3139	2993	0.00
15	A₂	3064	2921	0.00
16	A₂	1525	1454	0.00
17	A₂	1287	1227	0.00
18	A₂	1024	977	0.00
19	A₂	726	692	0.00
20	A₂	223	213	0.00
21	A₂	30i	28i	0.00
22	B₁	3140	2994	52.38
23	B₁	3074	2931	22.53
24	B₁	1525	1454	16.31
25	B₁	1331	1269	1.02
26	B₁	1166	1112	0.19
27	B₁	832	793	8.24
28	B₁	467	445	0.00
29	B₁	208	198	0.21
30	B₁	65	62	0.22
31	B₂	3130	2985	16.07
32	B₂	3057	2915	43.29
33	B₂	3032	2891	10.29
34	B₂	1531	1459	13.55
35	B₂	1494	1424	1.56
36	B₂	1455	1387	0.05
37	B₂	1429	1362	42.28
38	B₂	1167	1112	53.83
39	B₂	1039	990	6.67
40	B₂	989	943	15.54
41	B₂	637	607	5.89
42	B₂	318	303	12.40

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.280
C2	0.000	0.000	0.068
C3	0.000	1.296	-0.736
C4	0.000	-1.296	-0.736
C5	0.000	2.548	0.137
C6	0.000	-2.548	0.137
H7	0.875	1.280	-1.403
H8	-0.875	1.280	-1.403
H9	-0.875	-1.280	-1.403
H10	0.875	-1.280	-1.403
H11	0.000	3.451	-0.484
H12	-0.882	2.572	0.784
H13	0.882	2.572	0.784
H14	0.000	-3.451	-0.484
H15	0.882	-2.572	0.784
H16	-0.882	-2.572	0.784

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2122	2.3968	2.3968	2.7930	2.7930	3.0988	3.0988	3.0988	3.0988	3.8759	2.7638	2.7638	3.8759	2.7638	2.7638
C2	1.2122		1.5251	1.5251	2.5492	2.5492	2.1370	2.1370	2.1370	2.1370	3.4953	2.8119	2.8119	3.4953	2.8119	2.8119
C3	2.3968	1.5251		2.5918	1.5266	3.9420	1.1002	1.1002	2.8006	2.8006	2.1704	2.1723	2.1723	4.7541	4.2487	4.2487
C4	2.3968	1.5251	2.5918		3.9420	1.5266	2.8006	2.8006	1.1002	1.1002	4.7541	4.2487	4.2487	2.1704	2.1723	2.1723
C5	2.7930	2.5492	1.5266	3.9420		5.0965	2.1786	2.1786	4.2177	4.2177	1.0957	1.0943	1.0943	6.0317	5.2360	5.2360
C6	2.7930	2.5492	3.9420	1.5266	5.0965		4.2177	4.2177	2.1786	2.1786	6.0317	5.2360	5.2360	1.0957	1.0943	1.0943
H7	3.0988	2.1370	1.1002	2.8006	2.1786	4.2177		1.7495	3.1000	2.5592	2.5156	3.0890	2.5411	4.8984	4.4297	4.7652
H8	3.0988	2.1370	1.1002	2.8006	2.1786	4.2177	1.7495		2.5592	3.1000	2.5156	2.5411	3.0890	4.8984	4.7652	4.4297
H9	3.0988	2.1370	2.8006	1.1002	4.2177	2.1786	3.1000	2.5592		1.7495	4.8984	4.4297	4.7652	2.5156	3.0890	2.5411
H10	3.0988	2.1370	2.8006	1.1002	4.2177	2.1786	2.5592	3.1000	1.7495		4.8984	4.7652	4.4297	2.5156	2.5411	3.0890
H11	3.8759	3.4953	2.1704	4.7541	1.0957	6.0317	2.5156	2.5156	4.8984	4.8984		1.7772	1.7772	6.9030	6.2185	6.2185
H12	2.7638	2.8119	2.1723	4.2487	1.0943	5.2360	3.0890	2.5411	4.4297	4.7652	1.7772		1.7633	6.2185	5.4381	5.1443
H13	2.7638	2.8119	2.1723	4.2487	1.0943	5.2360	2.5411	3.0890	4.7652	4.4297	1.7772	1.7633		6.2185	5.1443	5.4381
H14	3.8759	3.4953	4.7541	2.1704	6.0317	1.0957	4.8984	4.8984	2.5156	2.5156	6.9030	6.2185	6.2185		1.7772	1.7772
H15	2.7638	2.8119	4.2487	2.1723	5.2360	1.0943	4.4297	4.7652	3.0890	2.5411	6.2185	5.4381	5.1443	1.7772		1.7633
H16	2.7638	2.8119	4.2487	2.1723	5.2360	1.0943	4.7652	4.4297	2.5411	3.0890	6.2185	5.1443	5.4381	1.7772	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.818	O1	C2	C4	121.818
C2	C3	C5	113.303	C2	C3	H7	107.882
C2	C3	H8	107.882	C2	C4	C6	113.303
C2	C4	H9	107.882	C2	C4	H10	107.882
C3	C2	C4	116.364	C3	C5	H11	110.644
C3	C5	H12	110.881	C3	C5	H13	110.881
C4	C6	H14	110.644	C4	C6	H15	110.881
C4	C6	H16	110.881	C5	C3	H7	111.029
C5	C3	H8	111.029	C6	C4	H9	111.029
C6	C4	H10	111.029	H7	C3	H8	105.331
H9	C4	H10	105.331	H11	C5	H12	108.486
H11	C5	H13	108.486	H12	C5	H13	107.353
H14	C6	H15	108.486	H14	C6	H16	108.486
H15	C6	H16	107.353

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

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

States and conformations

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