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	hartrees
Energy at 0K	-271.685132
Energy at 298.15K
HF Energy	-271.685132
Nuclear repulsion energy	239.463863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3166	22.24
2	A₁	3086	3086	2.00
3	A₁	3064	3064	21.67
4	A₁	1833	1833	138.74
5	A₁	1475	1475	8.93
6	A₁	1445	1445	16.42
7	A₁	1400	1400	15.27
8	A₁	1347	1347	1.62
9	A₁	1126	1126	1.66
10	A₁	1031	1031	2.82
11	A₁	800	800	2.24
12	A₁	413	413	0.46
13	A₁	195	195	1.15
14	A₂	3168	3168	0.00
15	A₂	3091	3091	0.00
16	A₂	1469	1469	0.00
17	A₂	1251	1251	0.00
18	A₂	997	997	0.00
19	A₂	704	704	0.00
20	A₂	229	229	0.00
21	A₂	75	75	0.00
22	B₁	3169	3169	36.18
23	B₁	3102	3102	13.14
24	B₁	1470	1470	16.22
25	B₁	1299	1299	0.34
26	B₁	1137	1137	0.12
27	B₁	815	815	9.35
28	B₁	473	473	0.00
29	B₁	215	215	0.27
30	B₁	78	78	0.39
31	B₂	3166	3166	14.47
32	B₂	3086	3086	41.02
33	B₂	3055	3055	13.66
34	B₂	1476	1476	17.68
35	B₂	1431	1431	2.03
36	B₂	1409	1409	21.04
37	B₂	1390	1390	24.56
38	B₂	1147	1147	46.58
39	B₂	1022	1022	17.53
40	B₂	983	983	9.62
41	B₂	632	632	5.36
42	B₂	310	310	12.96

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.274
C2	0.000	0.000	0.062
C3	0.000	1.291	-0.735
C4	0.000	-1.291	-0.735
C5	0.000	2.535	0.139
C6	0.000	-2.535	0.139
H7	0.876	1.268	-1.401
H8	-0.876	1.268	-1.401
H9	-0.876	-1.268	-1.401
H10	0.876	-1.268	-1.401
H11	0.000	3.441	-0.477
H12	-0.883	2.548	0.788
H13	0.883	2.548	0.788
H14	0.000	-3.441	-0.477
H15	0.883	-2.548	0.788
H16	-0.883	-2.548	0.788

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2116	2.3879	2.3879	2.7771	2.7771	3.0869	3.0869	3.0869	3.0869	3.8604	2.7402	2.7402	3.8604	2.7402	2.7402
C2	1.2116		1.5172	1.5172	2.5361	2.5361	2.1252	2.1252	2.1252	2.1252	3.4826	2.7928	2.7928	3.4826	2.7928	2.7928
C3	2.3879	1.5172		2.5816	1.5210	3.9245	1.1003	1.1003	2.7857	2.7857	2.1652	2.1636	2.1636	4.7384	4.2235	4.2235
C4	2.3879	1.5172	2.5816		3.9245	1.5210	2.7857	2.7857	1.1003	1.1003	4.7384	4.2235	4.2235	2.1652	2.1636	2.1636
C5	2.7771	2.5361	1.5210	3.9245		5.0699	2.1781	2.1781	4.1960	4.1960	1.0957	1.0954	1.0954	6.0073	5.1999	5.1999
C6	2.7771	2.5361	3.9245	1.5210	5.0699		4.1960	4.1960	2.1781	2.1781	6.0073	5.1999	5.1999	1.0957	1.0954	1.0954
H7	3.0869	2.1252	1.1003	2.7857	2.1781	4.1960		1.7519	3.0831	2.5369	2.5176	3.0858	2.5355	4.8780	4.3998	4.7383
H8	3.0869	2.1252	1.1003	2.7857	2.1781	4.1960	1.7519		2.5369	3.0831	2.5176	2.5355	3.0858	4.8780	4.7383	4.3998
H9	3.0869	2.1252	2.7857	1.1003	4.1960	2.1781	3.0831	2.5369		1.7519	4.8780	4.3998	4.7383	2.5176	3.0858	2.5355
H10	3.0869	2.1252	2.7857	1.1003	4.1960	2.1781	2.5369	3.0831	1.7519		4.8780	4.7383	4.3998	2.5176	2.5355	3.0858
H11	3.8604	3.4826	2.1652	4.7384	1.0957	6.0073	2.5176	2.5176	4.8780	4.8780		1.7822	1.7822	6.8811	6.1843	6.1843
H12	2.7402	2.7928	2.1636	4.2235	1.0954	5.1999	3.0858	2.5355	4.3998	4.7383	1.7822		1.7657	6.1843	5.3937	5.0965
H13	2.7402	2.7928	2.1636	4.2235	1.0954	5.1999	2.5355	3.0858	4.7383	4.3998	1.7822	1.7657		6.1843	5.0965	5.3937
H14	3.8604	3.4826	4.7384	2.1652	6.0073	1.0957	4.8780	4.8780	2.5176	2.5176	6.8811	6.1843	6.1843		1.7822	1.7822
H15	2.7402	2.7928	4.2235	2.1636	5.1999	1.0954	4.3998	4.7383	3.0858	2.5355	6.1843	5.3937	5.0965	1.7822		1.7657
H16	2.7402	2.7928	4.2235	2.1636	5.1999	1.0954	4.7383	4.3998	2.5355	3.0858	6.1843	5.0965	5.3937	1.7822	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.705	O1	C2	C4	121.705
C2	C3	C5	113.180	C2	C3	H7	107.495
C2	C3	H8	107.495	C2	C4	C6	113.180
C2	C4	H9	107.495	C2	C4	H10	107.495
C3	C2	C4	116.591	C3	C5	H11	110.622
C3	C5	H12	110.511	C3	C5	H13	110.511
C4	C6	H14	110.622	C4	C6	H15	110.511
C4	C6	H16	110.511	C5	C3	H7	111.377
C5	C3	H8	111.377	C6	C4	H9	111.377
C6	C4	H10	111.377	H7	C3	H8	105.518
H9	C4	H10	105.518	H11	C5	H12	108.855
H11	C5	H13	108.855	H12	C5	H13	107.402
H14	C6	H15	108.855	H14	C6	H16	108.855
H15	C6	H16	107.402

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	-0.547
2	C	-0.219
3	C	0.844
4	C	0.844
5	C	0.834
6	C	0.834
7	H	-0.319
8	H	-0.319
9	H	-0.319
10	H	-0.319
11	H	-0.206
12	H	-0.226
13	H	-0.226
14	H	-0.206
15	H	-0.226
16	H	-0.226

<r²>	214.050
(<r²>)^1/2	14.630

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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