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	hartrees
Energy at 0K	-268.360239
Energy at 298.15K
HF Energy	-268.360239
Nuclear repulsion energy	235.809286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3563	3563	0.11
2	A₁	3411	3411	0.05
3	A₁	3393	3393	0.20
4	A₁	1956	1956	23.90
5	A₁	1704	1704	6.42
6	A₁	1672	1672	2.67
7	A₁	1597	1597	2.47
8	A₁	1492	1492	0.11
9	A₁	1220	1220	1.23
10	A₁	1111	1111	1.58
11	A₁	845	845	2.37
12	A₁	410	410	0.00
13	A₁	186	186	0.24
14	A₂	3564	3564	0.00
15	A₂	3510	3510	0.00
16	A₂	1697	1697	0.00
17	A₂	1387	1387	0.00
18	A₂	1118	1118	0.00
19	A₂	811	811	0.00
20	A₂	208	208	0.00
21	A₂	83	83	0.00
22	B₁	3564	3564	0.27
23	B₁	3513	3513	0.08
24	B₁	1697	1697	6.02
25	B₁	1409	1409	0.00
26	B₁	1234	1234	0.02
27	B₁	887	887	12.67
28	B₁	484	484	0.03
29	B₁	187	187	0.03
30	B₁	75	75	0.07
31	B₂	3563	3563	0.07
32	B₂	3408	3408	3.90
33	B₂	3393	3393	1.14
34	B₂	1703	1703	3.04
35	B₂	1669	1669	0.12
36	B₂	1596	1596	0.31
37	B₂	1518	1518	7.91
38	B₂	1227	1227	57.54
39	B₂	1129	1129	6.92
40	B₂	1060	1060	22.00
41	B₂	640	640	4.82
42	B₂	286	286	4.16

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.325
C2	0.000	0.000	0.088
C3	0.000	1.308	-0.760
C4	0.000	-1.308	-0.760
C5	0.000	2.568	0.128
C6	0.000	-2.568	0.128
H7	0.884	1.296	-1.413
H8	-0.884	1.296	-1.413
H9	-0.884	-1.296	-1.413
H10	0.884	-1.296	-1.413
H11	0.000	3.475	-0.488
H12	-0.887	2.580	0.771
H13	0.887	2.580	0.771
H14	0.000	-3.475	-0.488
H15	0.887	-2.580	0.771
H16	-0.887	-2.580	0.771

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2375	2.4616	2.4616	2.8337	2.8337	3.1561	3.1561	3.1561	3.1561	3.9192	2.7836	2.7836	3.9192	2.7836	2.7836
C2	1.2375		1.5589	1.5589	2.5685	2.5685	2.1713	2.1713	2.1713	2.1713	3.5220	2.8121	2.8121	3.5220	2.8121	2.8121
C3	2.4616	1.5589		2.6165	1.5412	3.9768	1.0995	1.0995	2.8267	2.8267	2.1834	2.1786	2.1786	4.7907	4.2716	4.2716
C4	2.4616	1.5589	2.6165		3.9768	1.5412	2.8267	2.8267	1.0995	1.0995	4.7907	4.2716	4.2716	2.1834	2.1786	2.1786
C5	2.8337	2.5685	1.5412	3.9768		5.1364	2.1853	2.1853	4.2530	4.2530	1.0957	1.0954	1.0954	6.0741	5.2632	5.2632
C6	2.8337	2.5685	3.9768	1.5412	5.1364		4.2530	4.2530	2.1853	2.1853	6.0741	5.2632	5.2632	1.0957	1.0954	1.0954
H7	3.1561	2.1713	1.0995	2.8267	2.1853	4.2530		1.7683	3.1376	2.5918	2.5269	3.0911	2.5337	4.9393	4.4489	4.7883
H8	3.1561	2.1713	1.0995	2.8267	2.1853	4.2530	1.7683		2.5918	3.1376	2.5269	2.5337	3.0911	4.9393	4.7883	4.4489
H9	3.1561	2.1713	2.8267	1.0995	4.2530	2.1853	3.1376	2.5918		1.7683	4.9393	4.4489	4.7883	2.5269	3.0911	2.5337
H10	3.1561	2.1713	2.8267	1.0995	4.2530	2.1853	2.5918	3.1376	1.7683		4.9393	4.7883	4.4489	2.5269	2.5337	3.0911
H11	3.9192	3.5220	2.1834	4.7907	1.0957	6.0741	2.5269	2.5269	4.9393	4.9393		1.7808	1.7808	6.9493	6.2471	6.2471
H12	2.7836	2.8121	2.1786	4.2716	1.0954	5.2632	3.0911	2.5337	4.4489	4.7883	1.7808		1.7731	6.2471	5.4557	5.1595
H13	2.7836	2.8121	2.1786	4.2716	1.0954	5.2632	2.5337	3.0911	4.7883	4.4489	1.7808	1.7731		6.2471	5.1595	5.4557
H14	3.9192	3.5220	4.7907	2.1834	6.0741	1.0957	4.9393	4.9393	2.5269	2.5269	6.9493	6.2471	6.2471		1.7808	1.7808
H15	2.7836	2.8121	4.2716	2.1786	5.2632	1.0954	4.4489	4.7883	3.0911	2.5337	6.2471	5.4557	5.1595	1.7808		1.7731
H16	2.7836	2.8121	4.2716	2.1786	5.2632	1.0954	4.7883	4.4489	2.5337	3.0911	6.2471	5.1595	5.4557	1.7808	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.940	O1	C2	C4	122.940
C2	C3	C5	111.895	C2	C3	H7	108.285
C2	C3	H8	108.285	C2	C4	C6	111.895
C2	C4	H9	108.285	C2	C4	H10	108.285
C3	C2	C4	114.120	C3	C5	H11	110.656
C3	C5	H12	110.294	C3	C5	H13	110.294
C4	C6	H14	110.656	C4	C6	H15	110.294
C4	C6	H16	110.294	C5	C3	H7	110.577
C5	C3	H8	110.577	C6	C4	H9	110.577
C6	C4	H10	110.577	H7	C3	H8	107.056
H9	C4	H10	107.056	H11	C5	H12	108.734
H11	C5	H13	108.734	H12	C5	H13	108.063
H14	C6	H15	108.734	H14	C6	H16	108.734
H15	C6	H16	108.063

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

using model chemistry: M06-2X/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	-0.192
2	C	0.165
3	C	-0.149
4	C	-0.149
5	C	-0.209
6	C	-0.209
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>	217.754
(<r²>)^1/2	14.756

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

using model chemistry: M06-2X/STO-3G

States and conformations

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