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	hartrees
Energy at 0K	-271.351077
Energy at 298.15K
HF Energy	-270.132688
Nuclear repulsion energy	240.629208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3018	18.07
2	A₁	3093	2943	1.62
3	A₁	3073	2923	19.64
4	A₁	1762	1676	88.80
5	A₁	1524	1450	5.48
6	A₁	1475	1403	19.75
7	A₁	1427	1358	11.68
8	A₁	1367	1301	3.94
9	A₁	1136	1081	1.43
10	A₁	1042	991	2.18
11	A₁	802	763	2.95
12	A₁	415	395	0.35
13	A₁	195	186	0.94
14	A₂	3175	3021	0.00
15	A₂	3099	2948	0.00
16	A₂	1522	1448	0.00
17	A₂	1283	1221	0.00
18	A₂	1016	967	0.00
19	A₂	705	671	0.00
20	A₂	216	206	0.00
21	A₂	30i	29i	0.00
22	B₁	3176	3021	28.74
23	B₁	3109	2958	9.96
24	B₁	1523	1449	14.86
25	B₁	1328	1263	0.64
26	B₁	1153	1097	0.22
27	B₁	821	781	8.07
28	B₁	462	440	0.00
29	B₁	201	192	0.34
30	B₁	66	63	0.30
31	B₂	3172	3017	11.02
32	B₂	3093	2942	37.92
33	B₂	3064	2915	11.67
34	B₂	1524	1450	11.45
35	B₂	1458	1387	2.70
36	B₂	1427	1357	0.07
37	B₂	1406	1338	39.45
38	B₂	1160	1104	46.69
39	B₂	1028	978	14.47
40	B₂	991	943	14.01
41	B₂	624	594	4.15
42	B₂	309	294	11.39

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.283
C2	0.000	0.000	0.067
C3	0.000	1.278	-0.730
C4	0.000	-1.278	-0.730
C5	0.000	2.523	0.129
C6	0.000	-2.523	0.129
H7	0.869	1.253	-1.390
H8	-0.869	1.253	-1.390
H9	-0.869	-1.253	-1.390
H10	0.869	-1.253	-1.390
H11	0.000	3.416	-0.490
H12	-0.875	2.544	0.771
H13	0.875	2.544	0.771
H14	0.000	-3.416	-0.490
H15	0.875	-2.544	0.771
H16	-0.875	-2.544	0.771

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2157	2.3842	2.3842	2.7745	2.7745	3.0771	3.0771	3.0771	3.0771	3.8490	2.7390	2.7390	3.8490	2.7390	2.7390
C2	1.2157		1.5065	1.5065	2.5238	2.5238	2.1089	2.1089	2.1089	2.1089	3.4615	2.7814	2.7814	3.4615	2.7814	2.7814
C3	2.3842	1.5065		2.5570	1.5118	3.8972	1.0914	1.0914	2.7565	2.7565	2.1513	2.1497	2.1497	4.7011	4.1993	4.1993
C4	2.3842	1.5065	2.5570		3.8972	1.5118	2.7565	2.7565	1.0914	1.0914	4.7011	4.1993	4.1993	2.1513	2.1497	2.1497
C5	2.7745	2.5238	1.5118	3.8972		5.0460	2.1620	2.1620	4.1615	4.1615	1.0866	1.0859	1.0859	5.9716	5.1825	5.1825
C6	2.7745	2.5238	3.8972	1.5118	5.0460		4.1615	4.1615	2.1620	2.1620	5.9716	5.1825	5.1825	1.0866	1.0859	1.0859
H7	3.0771	2.1089	1.0914	2.7565	2.1620	4.1615		1.7372	3.0491	2.5058	2.4991	3.0627	2.5178	4.8340	4.3694	4.7045
H8	3.0771	2.1089	1.0914	2.7565	2.1620	4.1615	1.7372		2.5058	3.0491	2.4991	2.5178	3.0627	4.8340	4.7045	4.3694
H9	3.0771	2.1089	2.7565	1.0914	4.1615	2.1620	3.0491	2.5058		1.7372	4.8340	4.3694	4.7045	2.4991	3.0627	2.5178
H10	3.0771	2.1089	2.7565	1.0914	4.1615	2.1620	2.5058	3.0491	1.7372		4.8340	4.7045	4.3694	2.4991	2.5178	3.0627
H11	3.8490	3.4615	2.1513	4.7011	1.0866	5.9716	2.4991	2.4991	4.8340	4.8340		1.7654	1.7654	6.8329	6.1554	6.1554
H12	2.7390	2.7814	2.1497	4.1993	1.0859	5.1825	3.0627	2.5178	4.3694	4.7045	1.7654		1.7504	6.1554	5.3816	5.0890
H13	2.7390	2.7814	2.1497	4.1993	1.0859	5.1825	2.5178	3.0627	4.7045	4.3694	1.7654	1.7504		6.1554	5.0890	5.3816
H14	3.8490	3.4615	4.7011	2.1513	5.9716	1.0866	4.8340	4.8340	2.4991	2.4991	6.8329	6.1554	6.1554		1.7654	1.7654
H15	2.7390	2.7814	4.1993	2.1497	5.1825	1.0859	4.3694	4.7045	3.0627	2.5178	6.1554	5.3816	5.0890	1.7654		1.7504
H16	2.7390	2.7814	4.1993	2.1497	5.1825	1.0859	4.7045	4.3694	2.5178	3.0627	6.1554	5.0890	5.3816	1.7654	1.7504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.932	O1	C2	C4	121.932
C2	C3	C5	113.474	C2	C3	H7	107.465
C2	C3	H8	107.465	C2	C4	C6	113.474
C2	C4	H9	107.465	C2	C4	H10	107.465
C3	C2	C4	116.136	C3	C5	H11	110.712
C3	C5	H12	110.624	C3	C5	H13	110.624
C4	C6	H14	110.712	C4	C6	H15	110.624
C4	C6	H16	110.624	C5	C3	H7	111.274
C5	C3	H8	111.274	C6	C4	H9	111.274
C6	C4	H10	111.274	H7	C3	H8	105.470
H9	C4	H10	105.470	H11	C5	H12	108.694
H11	C5	H13	108.694	H12	C5	H13	107.398
H14	C6	H15	108.694	H14	C6	H16	108.694
H15	C6	H16	107.398

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

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=FULL/aug-cc-pVTZ

States and conformations

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