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	hartrees
Energy at 0K	-271.792592
Energy at 298.15K
HF Energy	-271.792592
Nuclear repulsion energy	239.704248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3132	28.11
2	A₁	3057	3057	1.02
3	A₁	3042	3042	24.24
4	A₁	1832	1832	146.34
5	A₁	1497	1497	7.50
6	A₁	1464	1464	19.38
7	A₁	1424	1424	13.75
8	A₁	1370	1370	3.75
9	A₁	1125	1125	2.46
10	A₁	1036	1036	1.88
11	A₁	791	791	2.56
12	A₁	415	415	0.54
13	A₁	202	202	0.97
14	A₂	3138	3138	0.00
15	A₂	3064	3064	0.00
16	A₂	1501	1501	0.00
17	A₂	1271	1271	0.00
18	A₂	1013	1013	0.00
19	A₂	705	705	0.00
20	A₂	213	213	0.00
21	A₂	60i	60i	0.00
22	B₁	3138	3138	41.55
23	B₁	3075	3075	13.80
24	B₁	1501	1501	16.62
25	B₁	1322	1322	0.26
26	B₁	1147	1147	0.09
27	B₁	831	831	9.93
28	B₁	464	464	0.00
29	B₁	194	194	0.30
30	B₁	70	70	0.45
31	B₂	3131	3131	12.34
32	B₂	3056	3056	43.19
33	B₂	3033	3033	17.09
34	B₂	1498	1498	13.49
35	B₂	1450	1450	2.09
36	B₂	1424	1424	0.06
37	B₂	1404	1404	38.73
38	B₂	1149	1149	54.77
39	B₂	1021	1021	11.84
40	B₂	977	977	20.89
41	B₂	630	630	3.80
42	B₂	313	313	12.29

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.077
C3	0.000	1.286	-0.727
C4	0.000	-1.286	-0.727
C5	0.000	2.543	0.126
C6	0.000	-2.543	0.126
H7	0.869	1.260	-1.392
H8	-0.869	1.260	-1.392
H9	-0.869	-1.260	-1.392
H10	0.869	-1.260	-1.392
H11	0.000	3.433	-0.503
H12	-0.877	2.574	0.771
H13	0.877	2.574	0.771
H14	0.000	-3.433	-0.503
H15	0.877	-2.574	0.771
H16	-0.877	-2.574	0.771

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2047	2.3850	2.3850	2.7930	2.7930	3.0807	3.0807	3.0807	3.0807	3.8690	2.7672	2.7672	3.8690	2.7672	2.7672
C2	1.2047		1.5166	1.5166	2.5431	2.5431	2.1213	2.1213	2.1213	2.1213	3.4817	2.8069	2.8069	3.4817	2.8069	2.8069
C3	2.3850	1.5166		2.5721	1.5187	3.9226	1.0947	1.0947	2.7709	2.7709	2.1589	2.1617	2.1617	4.7247	4.2328	4.2328
C4	2.3850	1.5166	2.5721		3.9226	1.5187	2.7709	2.7709	1.0947	1.0947	4.7247	4.2328	4.2328	2.1589	2.1617	2.1617
C5	2.7930	2.5431	1.5187	3.9226		5.0853	2.1694	2.1694	4.1853	4.1853	1.0898	1.0892	1.0892	6.0088	5.2316	5.2316
C6	2.7930	2.5431	3.9226	1.5187	5.0853		4.1853	4.1853	2.1694	2.1694	6.0088	5.2316	5.2316	1.0898	1.0892	1.0892
H7	3.0807	2.1213	1.0947	2.7709	2.1694	4.1853		1.7380	3.0604	2.5191	2.5044	3.0753	2.5316	4.8548	4.4022	4.7358
H8	3.0807	2.1213	1.0947	2.7709	2.1694	4.1853	1.7380		2.5191	3.0604	2.5044	2.5316	3.0753	4.8548	4.7358	4.4022
H9	3.0807	2.1213	2.7709	1.0947	4.1853	2.1694	3.0604	2.5191		1.7380	4.8548	4.4022	4.7358	2.5044	3.0753	2.5316
H10	3.0807	2.1213	2.7709	1.0947	4.1853	2.1694	2.5191	3.0604	1.7380		4.8548	4.7358	4.4022	2.5044	2.5316	3.0753
H11	3.8690	3.4817	2.1589	4.7247	1.0898	6.0088	2.5044	2.5044	4.8548	4.8548		1.7686	1.7686	6.8665	6.2035	6.2035
H12	2.7672	2.8069	2.1617	4.2328	1.0892	5.2316	3.0753	2.5316	4.4022	4.7358	1.7686		1.7539	6.2035	5.4394	5.1489
H13	2.7672	2.8069	2.1617	4.2328	1.0892	5.2316	2.5316	3.0753	4.7358	4.4022	1.7686	1.7539		6.2035	5.1489	5.4394
H14	3.8690	3.4817	4.7247	2.1589	6.0088	1.0898	4.8548	4.8548	2.5044	2.5044	6.8665	6.2035	6.2035		1.7686	1.7686
H15	2.7672	2.8069	4.2328	2.1617	5.2316	1.0892	4.4022	4.7358	3.0753	2.5316	6.2035	5.4394	5.1489	1.7686		1.7539
H16	2.7672	2.8069	4.2328	2.1617	5.2316	1.0892	4.7358	4.4022	2.5316	3.0753	6.2035	5.1489	5.4394	1.7686	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.007	O1	C2	C4	122.007
C2	C3	C5	113.828	C2	C3	H7	107.550
C2	C3	H8	107.550	C2	C4	C6	113.828
C2	C4	H9	107.550	C2	C4	H10	107.550
C3	C2	C4	115.987	C3	C5	H11	110.638
C3	C5	H12	110.906	C3	C5	H13	110.906
C4	C6	H14	110.638	C4	C6	H15	110.906
C4	C6	H16	110.906	C5	C3	H7	111.182
C5	C3	H8	111.182	C6	C4	H9	111.182
C6	C4	H10	111.182	H7	C3	H8	105.084
H9	C4	H10	105.084	H11	C5	H12	108.516
H11	C5	H13	108.516	H12	C5	H13	107.246
H14	C6	H15	108.516	H14	C6	H16	108.516
H15	C6	H16	107.246

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	O	-0.681
2	C	0.329
3	C	-0.216
4	C	-0.216
5	C	-0.443
6	C	-0.443
7	H	0.177
8	H	0.177
9	H	0.177
10	H	0.177
11	H	0.146
12	H	0.167
13	H	0.167
14	H	0.146
15	H	0.167
16	H	0.167

<r²>	214.271
(<r²>)^1/2	14.638

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

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