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	hartrees
Energy at 0K	-270.951134
Energy at 298.15K
HF Energy	-270.051530
Nuclear repulsion energy	238.938018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3034	25.10
2	A₁	3132	2946	1.92
3	A₁	3109	2925	26.37
4	A₁	1755	1650	81.81
5	A₁	1543	1452	6.34
6	A₁	1509	1419	15.98
7	A₁	1459	1372	11.63
8	A₁	1388	1306	4.13
9	A₁	1147	1079	1.11
10	A₁	1049	987	2.48
11	A₁	804	756	1.90
12	A₁	418	393	0.36
13	A₁	198	187	0.79
14	A₂	3234	3042	0.00
15	A₂	3148	2961	0.00
16	A₂	1537	1446	0.00
17	A₂	1289	1212	0.00
18	A₂	1020	959	0.00
19	A₂	733	690	0.00
20	A₂	226	212	0.00
21	A₂	49i	46i	0.00
22	B₁	3235	3043	37.95
23	B₁	3157	2970	16.72
24	B₁	1537	1446	14.34
25	B₁	1327	1248	2.11
26	B₁	1166	1097	0.32
27	B₁	836	786	6.19
28	B₁	463	435	0.01
29	B₁	209	196	0.23
30	B₁	58	55	0.29
31	B₂	3225	3033	13.39
32	B₂	3131	2945	45.97
33	B₂	3101	2917	9.10
34	B₂	1543	1452	10.82
35	B₂	1497	1408	1.71
36	B₂	1458	1372	0.08
37	B₂	1428	1343	34.21
38	B₂	1172	1103	49.94
39	B₂	1044	982	10.30
40	B₂	997	938	14.88
41	B₂	631	593	4.25
42	B₂	312	294	11.07

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.294
C2	0.000	0.000	0.063
C3	0.000	1.291	-0.735
C4	0.000	-1.291	-0.735
C5	0.000	2.541	0.131
C6	0.000	-2.541	0.131
H7	0.871	1.269	-1.397
H8	-0.871	1.269	-1.397
H9	-0.871	-1.269	-1.397
H10	0.871	-1.269	-1.397
H11	0.000	3.435	-0.492
H12	-0.878	2.565	0.774
H13	0.878	2.565	0.774
H14	0.000	-3.435	-0.492
H15	0.878	-2.565	0.774
H16	-0.878	-2.565	0.774

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2314	2.4051	2.4051	2.7944	2.7944	3.1008	3.1008	3.1008	3.1008	3.8714	2.7602	2.7602	3.8714	2.7602	2.7602
C2	1.2314		1.5175	1.5175	2.5418	2.5418	2.1219	2.1219	2.1219	2.1219	3.4793	2.8024	2.8024	3.4793	2.8024	2.8024
C3	2.4051	1.5175		2.5813	1.5210	3.9283	1.0947	1.0947	2.7840	2.7840	2.1579	2.1613	2.1613	4.7317	4.2322	4.2322
C4	2.4051	1.5175	2.5813		3.9283	1.5210	2.7840	2.7840	1.0947	1.0947	4.7317	4.2322	4.2322	2.1579	2.1613	2.1613
C5	2.7944	2.5418	1.5210	3.9283		5.0817	2.1709	2.1709	4.1967	4.1967	1.0896	1.0884	1.0884	6.0080	5.2201	5.2201
C6	2.7944	2.5418	3.9283	1.5210	5.0817		4.1967	4.1967	2.1709	2.1709	6.0080	5.2201	5.2201	1.0896	1.0884	1.0884
H7	3.1008	2.1219	1.0947	2.7840	2.1709	4.1967		1.7429	3.0791	2.5384	2.5038	3.0745	2.5283	4.8690	4.4059	4.7405
H8	3.1008	2.1219	1.0947	2.7840	2.1709	4.1967	1.7429		2.5384	3.0791	2.5038	2.5283	3.0745	4.8690	4.7405	4.4059
H9	3.1008	2.1219	2.7840	1.0947	4.1967	2.1709	3.0791	2.5384		1.7429	4.8690	4.4059	4.7405	2.5038	3.0745	2.5283
H10	3.1008	2.1219	2.7840	1.0947	4.1967	2.1709	2.5384	3.0791	1.7429		4.8690	4.7405	4.4059	2.5038	2.5283	3.0745
H11	3.8714	3.4793	2.1579	4.7317	1.0896	6.0080	2.5038	2.5038	4.8690	4.8690		1.7693	1.7693	6.8696	6.1940	6.1940
H12	2.7602	2.8024	2.1613	4.2322	1.0884	5.2201	3.0745	2.5283	4.4059	4.7405	1.7693		1.7560	6.1940	5.4214	5.1292
H13	2.7602	2.8024	2.1613	4.2322	1.0884	5.2201	2.5283	3.0745	4.7405	4.4059	1.7693	1.7560		6.1940	5.1292	5.4214
H14	3.8714	3.4793	4.7317	2.1579	6.0080	1.0896	4.8690	4.8690	2.5038	2.5038	6.8696	6.1940	6.1940		1.7693	1.7693
H15	2.7602	2.8024	4.2322	2.1613	5.2201	1.0884	4.4059	4.7405	3.0745	2.5283	6.1940	5.4214	5.1292	1.7693		1.7560
H16	2.7602	2.8024	4.2322	2.1613	5.2201	1.0884	4.7405	4.4059	2.5283	3.0745	6.1940	5.1292	5.4214	1.7693	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.729	O1	C2	C4	121.729
C2	C3	C5	113.551	C2	C3	H7	107.545
C2	C3	H8	107.545	C2	C4	C6	113.551
C2	C4	H9	107.545	C2	C4	H10	107.545
C3	C2	C4	116.541	C3	C5	H11	110.406
C3	C5	H12	110.749	C3	C5	H13	110.749
C4	C6	H14	110.406	C4	C6	H15	110.749
C4	C6	H16	110.749	C5	C3	H7	111.140
C5	C3	H8	111.140	C6	C4	H9	111.140
C6	C4	H10	111.140	H7	C3	H8	105.511
H9	C4	H10	105.511	H11	C5	H12	108.651
H11	C5	H13	108.651	H12	C5	H13	107.548
H14	C6	H15	108.651	H14	C6	H16	108.651
H15	C6	H16	107.548

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

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

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