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	hartrees
Energy at 0K	-271.713414
Energy at 298.15K
HF Energy	-271.713414
Nuclear repulsion energy	237.990924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	3022	38.31
2	A₁	2997	2954	2.48
3	A₁	2971	2928	31.44
4	A₁	1729	1704	120.35
5	A₁	1475	1454	6.57
6	A₁	1436	1415	18.45
7	A₁	1390	1370	10.07
8	A₁	1323	1304	11.10
9	A₁	1093	1077	2.40
10	A₁	1003	988	1.56
11	A₁	760	749	2.81
12	A₁	402	396	0.54
13	A₁	192	189	0.74
14	A₂	3072	3028	0.00
15	A₂	2986	2943	0.00
16	A₂	1467	1446	0.00
17	A₂	1240	1222	0.00
18	A₂	984	970	0.00
19	A₂	696	686	0.00
20	A₂	196	193	0.00
21	A₂	51i	50i	0.00
22	B₁	3072	3028	55.70
23	B₁	2999	2956	21.62
24	B₁	1468	1447	14.23
25	B₁	1286	1268	1.05
26	B₁	1116	1100	0.22
27	B₁	812	800	9.47
28	B₁	453	447	0.06
29	B₁	178	175	0.29
30	B₁	57	56	0.22
31	B₂	3065	3021	14.06
32	B₂	2996	2953	55.86
33	B₂	2960	2918	15.82
34	B₂	1474	1453	9.95
35	B₂	1422	1401	2.55
36	B₂	1390	1370	2.69
37	B₂	1346	1326	27.12
38	B₂	1112	1096	62.09
39	B₂	986	972	12.06
40	B₂	942	928	31.03
41	B₂	606	597	1.14
42	B₂	306	302	11.78

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.301
C2	0.000	0.000	0.084
C3	0.000	1.293	-0.729
C4	0.000	-1.293	-0.729
C5	0.000	2.563	0.118
C6	0.000	-2.563	0.118
H7	0.873	1.263	-1.399
H8	-0.873	1.263	-1.399
H9	-0.873	-1.263	-1.399
H10	0.873	-1.263	-1.399
H11	0.000	3.453	-0.521
H12	-0.881	2.599	0.766
H13	0.881	2.599	0.766
H14	0.000	-3.453	-0.521
H15	0.881	-2.599	0.766
H16	-0.881	-2.599	0.766

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2176	2.4072	2.4072	2.8227	2.8227	3.1061	3.1061	3.1061	3.1061	3.9040	2.7965	2.7965	3.9040	2.7965	2.7965
C2	1.2176		1.5274	1.5274	2.5629	2.5629	2.1343	2.1343	2.1343	2.1343	3.5053	2.8283	2.8283	3.5053	2.8283	2.8283
C3	2.4072	1.5274		2.5867	1.5259	3.9479	1.1005	1.1005	2.7832	2.7832	2.1696	2.1719	2.1719	4.7508	4.2620	4.2620
C4	2.4072	1.5274	2.5867		3.9479	1.5259	2.7832	2.7832	1.1005	1.1005	4.7508	4.2620	4.2620	2.1696	2.1719	2.1719
C5	2.8227	2.5629	1.5259	3.9479		5.1253	2.1795	2.1795	4.2071	4.2071	1.0955	1.0944	1.0944	6.0493	5.2767	5.2767
C6	2.8227	2.5629	3.9479	1.5259	5.1253		4.2071	4.2071	2.1795	2.1795	6.0493	5.2767	5.2767	1.0955	1.0944	1.0944
H7	3.1061	2.1343	1.1005	2.7832	2.1795	4.2071		1.7451	3.0706	2.5265	2.5154	3.0898	2.5439	4.8759	4.4279	4.7626
H8	3.1061	2.1343	1.1005	2.7832	2.1795	4.2071	1.7451		2.5265	3.0706	2.5154	2.5439	3.0898	4.8759	4.7626	4.4279
H9	3.1061	2.1343	2.7832	1.1005	4.2071	2.1795	3.0706	2.5265		1.7451	4.8759	4.4279	4.7626	2.5154	3.0898	2.5439
H10	3.1061	2.1343	2.7832	1.1005	4.2071	2.1795	2.5265	3.0706	1.7451		4.8759	4.7626	4.4279	2.5154	2.5439	3.0898
H11	3.9040	3.5053	2.1696	4.7508	1.0955	6.0493	2.5154	2.5154	4.8759	4.8759		1.7775	1.7775	6.9057	6.2499	6.2499
H12	2.7965	2.8283	2.1719	4.2620	1.0944	5.2767	3.0898	2.5439	4.4279	4.7626	1.7775		1.7625	6.2499	5.4895	5.1989
H13	2.7965	2.8283	2.1719	4.2620	1.0944	5.2767	2.5439	3.0898	4.7626	4.4279	1.7775	1.7625		6.2499	5.1989	5.4895
H14	3.9040	3.5053	4.7508	2.1696	6.0493	1.0955	4.8759	4.8759	2.5154	2.5154	6.9057	6.2499	6.2499		1.7775	1.7775
H15	2.7965	2.8283	4.2620	2.1719	5.2767	1.0944	4.4279	4.7626	3.0898	2.5439	6.2499	5.4895	5.1989	1.7775		1.7625
H16	2.7965	2.8283	4.2620	2.1719	5.2767	1.0944	4.7626	4.4279	2.5439	3.0898	6.2499	5.1989	5.4895	1.7775	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.142	O1	C2	C4	122.142
C2	C3	C5	114.146	C2	C3	H7	107.501
C2	C3	H8	107.501	C2	C4	C6	114.146
C2	C4	H9	107.501	C2	C4	H10	107.501
C3	C2	C4	115.716	C3	C5	H11	110.642
C3	C5	H12	110.888	C3	C5	H13	110.888
C4	C6	H14	110.642	C4	C6	H15	110.888
C4	C6	H16	110.888	C5	C3	H7	111.137
C5	C3	H8	111.137	C6	C4	H9	111.137
C6	C4	H10	111.137	H7	C3	H8	104.914
H9	C4	H10	104.914	H11	C5	H12	108.522
H11	C5	H13	108.522	H12	C5	H13	107.267
H14	C6	H15	108.522	H14	C6	H16	108.522
H15	C6	H16	107.267

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

using model chemistry: B97D3/TZVP

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	-0.260
2	C	0.100
3	C	-0.182
4	C	-0.182
5	C	-0.308
6	C	-0.308
7	H	0.116
8	H	0.116
9	H	0.116
10	H	0.116
11	H	0.109
12	H	0.114
13	H	0.114
14	H	0.109
15	H	0.114
16	H	0.114

<r²>	217.318
(<r²>)^1/2	14.742

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

using model chemistry: B97D3/TZVP

States and conformations

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