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	hartrees
Energy at 0K	-271.207369
Energy at 298.15K
HF Energy	-270.125805
Nuclear repulsion energy	239.788984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	2997	18.56
2	A₁	3087	2912	1.75
3	A₁	3066	2892	19.58
4	A₁	1759	1660	89.50
5	A₁	1519	1433	5.80
6	A₁	1474	1391	20.37
7	A₁	1423	1343	9.77
8	A₁	1358	1281	3.70
9	A₁	1128	1064	1.46
10	A₁	1035	976	1.91
11	A₁	794	749	2.82
12	A₁	412	389	0.38
13	A₁	197	186	0.95
14	A₂	3180	3000	0.00
15	A₂	3100	2925	0.00
16	A₂	1512	1427	0.00
17	A₂	1268	1197	0.00
18	A₂	1006	949	0.00
19	A₂	712	672	0.00
20	A₂	229	216	0.00
21	A₂	17	16	0.00
22	B₁	3181	3001	29.75
23	B₁	3110	2934	10.57
24	B₁	1513	1427	15.05
25	B₁	1314	1240	0.57
26	B₁	1143	1078	0.19
27	B₁	821	774	7.76
28	B₁	465	439	0.00
29	B₁	211	199	0.29
30	B₁	68	65	0.31
31	B₂	3176	2997	12.05
32	B₂	3086	2912	37.80
33	B₂	3057	2884	11.20
34	B₂	1519	1433	11.02
35	B₂	1462	1379	2.77
36	B₂	1422	1342	0.26
37	B₂	1399	1320	37.32
38	B₂	1153	1088	48.42
39	B₂	1024	966	13.69
40	B₂	986	930	15.16
41	B₂	626	591	4.03
42	B₂	312	294	10.97

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.282
C2	0.000	0.000	0.065
C3	0.000	1.286	-0.735
C4	0.000	-1.286	-0.735
C5	0.000	2.531	0.134
C6	0.000	-2.531	0.134
H7	0.870	1.263	-1.398
H8	-0.870	1.263	-1.398
H9	-0.870	-1.263	-1.398
H10	0.870	-1.263	-1.398
H11	0.000	3.430	-0.480
H12	-0.876	2.551	0.778
H13	0.876	2.551	0.778
H14	0.000	-3.430	-0.480
H15	0.876	-2.551	0.778
H16	-0.876	-2.551	0.778

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2171	2.3924	2.3924	2.7795	2.7795	3.0875	3.0875	3.0875	3.0875	3.8562	2.7442	2.7442	3.8562	2.7442	2.7442
C2	1.2171		1.5149	1.5149	2.5324	2.5324	2.1193	2.1193	2.1193	2.1193	3.4731	2.7904	2.7904	3.4731	2.7904	2.7904
C3	2.3924	1.5149		2.5728	1.5185	3.9156	1.0940	1.0940	2.7741	2.7741	2.1589	2.1584	2.1584	4.7235	4.2174	4.2174
C4	2.3924	1.5149	2.5728		3.9156	1.5185	2.7741	2.7741	1.0940	1.0940	4.7235	4.2174	4.2174	2.1589	2.1584	2.1584
C5	2.7795	2.5324	1.5185	3.9156		5.0630	2.1709	2.1709	4.1835	4.1835	1.0884	1.0878	1.0878	5.9932	5.1979	5.1979
C6	2.7795	2.5324	3.9156	1.5185	5.0630		4.1835	4.1835	2.1709	2.1709	5.9932	5.1979	5.1979	1.0884	1.0878	1.0878
H7	3.0875	2.1193	1.0940	2.7741	2.1709	4.1835		1.7405	3.0675	2.5259	2.5092	3.0733	2.5288	4.8605	4.3913	4.7259
H8	3.0875	2.1193	1.0940	2.7741	2.1709	4.1835	1.7405		2.5259	3.0675	2.5092	2.5288	3.0733	4.8605	4.7259	4.3913
H9	3.0875	2.1193	2.7741	1.0940	4.1835	2.1709	3.0675	2.5259		1.7405	4.8605	4.3913	4.7259	2.5092	3.0733	2.5288
H10	3.0875	2.1193	2.7741	1.0940	4.1835	2.1709	2.5259	3.0675	1.7405		4.8605	4.7259	4.3913	2.5092	2.5288	3.0733
H11	3.8562	3.4731	2.1589	4.7235	1.0884	5.9932	2.5092	2.5092	4.8605	4.8605		1.7674	1.7674	6.8603	6.1749	6.1749
H12	2.7442	2.7904	2.1584	4.2174	1.0878	5.1979	3.0733	2.5288	4.3913	4.7259	1.7674		1.7526	6.1749	5.3952	5.1026
H13	2.7442	2.7904	2.1584	4.2174	1.0878	5.1979	2.5288	3.0733	4.7259	4.3913	1.7674	1.7526		6.1749	5.1026	5.3952
H14	3.8562	3.4731	4.7235	2.1589	5.9932	1.0884	4.8605	4.8605	2.5092	2.5092	6.8603	6.1749	6.1749		1.7674	1.7674
H15	2.7442	2.7904	4.2174	2.1584	5.1979	1.0878	4.3913	4.7259	3.0733	2.5288	6.1749	5.3952	5.1026	1.7674		1.7526
H16	2.7442	2.7904	4.2174	2.1584	5.1979	1.0878	4.7259	4.3913	2.5288	3.0733	6.1749	5.1026	5.3952	1.7674	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.878	O1	C2	C4	121.878
C2	C3	C5	113.201	C2	C3	H7	107.554
C2	C3	H8	107.554	C2	C4	C6	113.201
C2	C4	H9	107.554	C2	C4	H10	107.554
C3	C2	C4	116.245	C3	C5	H11	110.734
C3	C5	H12	110.729	C3	C5	H13	110.729
C4	C6	H14	110.734	C4	C6	H15	110.729
C4	C6	H16	110.729	C5	C3	H7	111.361
C5	C3	H8	111.361	C6	C4	H9	111.361
C6	C4	H10	111.361	H7	C3	H8	105.405
H9	C4	H10	105.405	H11	C5	H12	108.609
H11	C5	H13	108.609	H12	C5	H13	107.327
H14	C6	H15	108.609	H14	C6	H16	108.609
H15	C6	H16	107.327

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

using model chemistry: MP2/6-311+G(3df,2p)

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: MP2/6-311+G(3df,2p)

States and conformations

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