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	hartrees
Energy at 0K	-268.288005
Energy at 298.15K
HF Energy	-268.288005
Nuclear repulsion energy	232.497601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3410	3410	3.51
2	A₁	3246	3246	3.53
3	A₁	3239	3239	0.27
4	A₁	1800	1800	22.41
5	A₁	1654	1654	5.55
6	A₁	1615	1615	4.01
7	A₁	1539	1539	2.17
8	A₁	1422	1422	0.78
9	A₁	1168	1168	1.37
10	A₁	1065	1065	1.05
11	A₁	784	784	3.91
12	A₁	392	392	0.01
13	A₁	175	175	0.21
14	A₂	3413	3413	0.00
15	A₂	3344	3344	0.00
16	A₂	1647	1647	0.00
17	A₂	1345	1345	0.00
18	A₂	1071	1071	0.00
19	A₂	773	773	0.00
20	A₂	176	176	0.00
21	A₂	27i	27i	0.00
22	B₁	3413	3413	6.31
23	B₁	3348	3348	3.04
24	B₁	1647	1647	5.36
25	B₁	1367	1367	0.03
26	B₁	1177	1177	0.05
27	B₁	854	854	12.68
28	B₁	452	452	0.26
29	B₁	149	149	0.02
30	B₁	45	45	0.05
31	B₂	3410	3410	1.38
32	B₂	3242	3242	13.49
33	B₂	3239	3239	0.57
34	B₂	1653	1653	2.41
35	B₂	1611	1611	0.65
36	B₂	1538	1538	0.36
37	B₂	1433	1433	3.08
38	B₂	1164	1164	55.16
39	B₂	1063	1063	9.91
40	B₂	998	998	43.00
41	B₂	600	600	1.27
42	B₂	275	275	3.37

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.368
C2	0.000	0.000	0.109
C3	0.000	1.321	-0.763
C4	0.000	-1.321	-0.763
C5	0.000	2.610	0.108
C6	0.000	-2.610	0.108
H7	0.892	1.299	-1.425
H8	-0.892	1.299	-1.425
H9	-0.892	-1.299	-1.425
H10	0.892	-1.299	-1.425
H11	0.000	3.512	-0.533
H12	-0.895	2.637	0.757
H13	0.895	2.637	0.757
H14	0.000	-3.512	-0.533
H15	0.895	-2.637	0.757
H16	-0.895	-2.637	0.757

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2594	2.5071	2.5071	2.8981	2.8981	3.2068	3.2068	3.2068	3.2068	3.9934	2.8511	2.8511	3.9934	2.8511	2.8511
C2	1.2594		1.5828	1.5828	2.6097	2.6097	2.1989	2.1989	2.1989	2.1989	3.5702	2.8594	2.8594	3.5702	2.8594	2.8594
C3	2.5071	1.5828		2.6430	1.5546	4.0263	1.1114	1.1114	2.8462	2.8462	2.2027	2.2002	2.2002	4.8391	4.3336	4.3336
C4	2.5071	1.5828	2.6430		4.0263	1.5546	2.8462	2.8462	1.1114	1.1114	4.8391	4.3336	4.3336	2.2027	2.2002	2.2002
C5	2.8981	2.6097	1.5546	4.0263		5.2194	2.2053	2.2053	4.2921	4.2921	1.1066	1.1061	1.1061	6.1552	5.3621	5.3621
C6	2.8981	2.6097	4.0263	1.5546	5.2194		4.2921	4.2921	2.2053	2.2053	6.1552	5.3621	5.3621	1.1066	1.1061	1.1061
H7	3.2068	2.1989	1.1114	2.8462	2.2053	4.2921		1.7842	3.1514	2.5977	2.5477	3.1219	2.5597	4.9737	4.5003	4.8422
H8	3.2068	2.1989	1.1114	2.8462	2.2053	4.2921	1.7842		2.5977	3.1514	2.5477	2.5597	3.1219	4.9737	4.8422	4.5003
H9	3.2068	2.1989	2.8462	1.1114	4.2921	2.2053	3.1514	2.5977		1.7842	4.9737	4.5003	4.8422	2.5477	3.1219	2.5597
H10	3.2068	2.1989	2.8462	1.1114	4.2921	2.2053	2.5977	3.1514	1.7842		4.9737	4.8422	4.5003	2.5477	2.5597	3.1219
H11	3.9934	3.5702	2.2027	4.8391	1.1066	6.1552	2.5477	2.5477	4.9737	4.9737		1.7972	1.7972	7.0243	6.3465	6.3465
H12	2.8511	2.8594	2.2002	4.3336	1.1061	5.3621	3.1219	2.5597	4.5003	4.8422	1.7972		1.7903	6.3465	5.5698	5.2742
H13	2.8511	2.8594	2.2002	4.3336	1.1061	5.3621	2.5597	3.1219	4.8422	4.5003	1.7972	1.7903		6.3465	5.2742	5.5698
H14	3.9934	3.5702	4.8391	2.2027	6.1552	1.1066	4.9737	4.9737	2.5477	2.5477	7.0243	6.3465	6.3465		1.7972	1.7972
H15	2.8511	2.8594	4.3336	2.2002	5.3621	1.1061	4.5003	4.8422	3.1219	2.5597	6.3465	5.5698	5.2742	1.7972		1.7903
H16	2.8511	2.8594	4.3336	2.2002	5.3621	1.1061	4.8422	4.5003	2.5597	3.1219	6.3465	5.2742	5.5698	1.7972	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.394	O1	C2	C4	123.394
C2	C3	C5	112.564	C2	C3	H7	108.124
C2	C3	H8	108.124	C2	C4	C6	112.564
C2	C4	H9	108.124	C2	C4	H10	108.124
C3	C2	C4	113.212	C3	C5	H11	110.599
C3	C5	H12	110.432	C3	C5	H13	110.432
C4	C6	H14	110.599	C4	C6	H15	110.432
C4	C6	H16	110.432	C5	C3	H7	110.521
C5	C3	H8	110.521	C6	C4	H9	110.521
C6	C4	H10	110.521	H7	C3	H8	106.771
H9	C4	H10	106.771	H11	C5	H12	108.629
H11	C5	H13	108.629	H12	C5	H13	108.049
H14	C6	H15	108.629	H14	C6	H16	108.629
H15	C6	H16	108.049

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

using model chemistry: B97D3/STO-3G

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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Number	Element	Mulliken
1	O	-0.180
2	C	0.150
3	C	-0.146
4	C	-0.146
5	C	-0.211
6	C	-0.211
7	H	0.074
8	H	0.074
9	H	0.074
10	H	0.074
11	H	0.071
12	H	0.076
13	H	0.076
14	H	0.071
15	H	0.076
16	H	0.076

<r²>	223.627
(<r²>)^1/2	14.954

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

using model chemistry: B97D3/STO-3G

States and conformations

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