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	hartrees
Energy at 0K	-271.073302
Energy at 298.15K
HF Energy	-270.065286
Nuclear repulsion energy	237.727117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3134	32.19
2	A₁	3057	3057	0.57
3	A₁	3040	3040	31.16
4	A₁	1790	1790	112.45
5	A₁	1492	1492	5.50
6	A₁	1464	1464	12.08
7	A₁	1415	1415	8.22
8	A₁	1363	1363	1.60
9	A₁	1125	1125	1.36
10	A₁	1032	1032	2.14
11	A₁	792	792	1.22
12	A₁	410	410	0.41
13	A₁	194	194	0.86
14	A₂	3141	3141	0.00
15	A₂	3068	3068	0.00
16	A₂	1487	1487	0.00
17	A₂	1264	1264	0.00
18	A₂	1002	1002	0.00
19	A₂	713	713	0.00
20	A₂	222	222	0.00
21	A₂	18i	18i	0.00
22	B₁	3142	3142	50.92
23	B₁	3079	3079	19.95
24	B₁	1488	1488	11.22
25	B₁	1307	1307	0.84
26	B₁	1141	1141	0.08
27	B₁	817	817	5.80
28	B₁	468	468	0.22
29	B₁	205	205	0.34
30	B₁	66	66	0.36
31	B₂	3134	3134	16.67
32	B₂	3056	3056	44.78
33	B₂	3031	3031	13.74
34	B₂	1494	1494	11.35
35	B₂	1452	1452	1.30
36	B₂	1420	1420	12.14
37	B₂	1404	1404	16.48
38	B₂	1154	1154	47.65
39	B₂	1024	1024	13.10
40	B₂	981	981	11.22
41	B₂	623	623	6.76
42	B₂	309	309	11.47

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.291
C2	0.000	0.000	0.069
C3	0.000	1.296	-0.737
C4	0.000	-1.296	-0.737
C5	0.000	2.557	0.132
C6	0.000	-2.557	0.132
H7	0.881	1.273	-1.405
H8	-0.881	1.273	-1.405
H9	-0.881	-1.273	-1.405
H10	0.881	-1.273	-1.405
H11	0.000	3.460	-0.500
H12	-0.888	2.583	0.782
H13	0.888	2.583	0.782
H14	0.000	-3.460	-0.500
H15	0.888	-2.583	0.782
H16	-0.888	-2.583	0.782

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2223	2.4068	2.4068	2.8071	2.8071	3.1091	3.1091	3.1091	3.1091	3.8956	2.7788	2.7788	3.8956	2.7788	2.7788
C2	1.2223		1.5263	1.5263	2.5576	2.5576	2.1377	2.1377	2.1377	2.1377	3.5060	2.8235	2.8235	3.5060	2.8235	2.8235
C3	2.4068	1.5263		2.5928	1.5311	3.9501	1.1058	1.1058	2.7976	2.7976	2.1761	2.1802	2.1802	4.7619	4.2603	4.2603
C4	2.4068	1.5263	2.5928		3.9501	1.5311	2.7976	2.7976	1.1058	1.1058	4.7619	4.2603	4.2603	2.1761	2.1802	2.1802
C5	2.8071	2.5576	1.5311	3.9501		5.1136	2.1879	2.1879	4.2203	4.2203	1.1021	1.1010	1.1010	6.0495	5.2567	5.2567
C6	2.8071	2.5576	3.9501	1.5311	5.1136		4.2203	4.2203	2.1879	2.1879	6.0495	5.2567	5.2567	1.1021	1.1010	1.1010
H7	3.1091	2.1377	1.1058	2.7976	2.1879	4.2203		1.7615	3.0967	2.5469	2.5249	3.1033	2.5497	4.8987	4.4340	4.7739
H8	3.1091	2.1377	1.1058	2.7976	2.1879	4.2203	1.7615		2.5469	3.0967	2.5249	2.5497	3.1033	4.8987	4.7739	4.4340
H9	3.1091	2.1377	2.7976	1.1058	4.2203	2.1879	3.0967	2.5469		1.7615	4.8987	4.4340	4.7739	2.5249	3.1033	2.5497
H10	3.1091	2.1377	2.7976	1.1058	4.2203	2.1879	2.5469	3.0967	1.7615		4.8987	4.7739	4.4340	2.5249	2.5497	3.1033
H11	3.8956	3.5060	2.1761	4.7619	1.1021	6.0495	2.5249	2.5249	4.8987	4.8987		1.7890	1.7890	6.9192	6.2410	6.2410
H12	2.7788	2.8235	2.1802	4.2603	1.1010	5.2567	3.1033	2.5497	4.4340	4.7739	1.7890		1.7766	6.2410	5.4636	5.1667
H13	2.7788	2.8235	2.1802	4.2603	1.1010	5.2567	2.5497	3.1033	4.7739	4.4340	1.7890	1.7766		6.2410	5.1667	5.4636
H14	3.8956	3.5060	4.7619	2.1761	6.0495	1.1021	4.8987	4.8987	2.5249	2.5249	6.9192	6.2410	6.2410		1.7890	1.7890
H15	2.7788	2.8235	4.2603	2.1802	5.2567	1.1010	4.4340	4.7739	3.1033	2.5497	6.2410	5.4636	5.1667	1.7890		1.7766
H16	2.7788	2.8235	4.2603	2.1802	5.2567	1.1010	4.7739	4.4340	2.5497	3.1033	6.2410	5.1667	5.4636	1.7890	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.855	O1	C2	C4	121.855
C2	C3	C5	113.552	C2	C3	H7	107.535
C2	C3	H8	107.535	C2	C4	C6	113.552
C2	C4	H9	107.535	C2	C4	H10	107.535
C3	C2	C4	116.289	C3	C5	H11	110.409
C3	C5	H12	110.793	C3	C5	H13	110.793
C4	C6	H14	110.409	C4	C6	H15	110.793
C4	C6	H16	110.793	C5	C3	H7	111.113
C5	C3	H8	111.113	C6	C4	H9	111.113
C6	C4	H10	111.113	H7	C3	H8	105.589
H9	C4	H10	105.589	H11	C5	H12	108.592
H11	C5	H13	108.592	H12	C5	H13	107.572
H14	C6	H15	108.592	H14	C6	H16	108.592
H15	C6	H16	107.572

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

using model chemistry: CCSD=FULL/aug-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: CCSD=FULL/aug-cc-pVDZ

States and conformations

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