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	hartrees
Energy at 0K	-271.724851
Energy at 298.15K
HF Energy	-271.724851
Nuclear repulsion energy	239.860347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3157	19.26
2	A₁	3080	3080	2.47
3	A₁	3059	3059	16.96
4	A₁	1859	1859	134.27
5	A₁	1507	1507	8.67
6	A₁	1471	1471	17.83
7	A₁	1425	1425	15.50
8	A₁	1363	1363	3.87
9	A₁	1129	1129	1.80
10	A₁	1033	1033	2.65
11	A₁	800	800	1.79
12	A₁	413	413	0.51
13	A₁	200	200	0.66
14	A₂	3159	3159	0.00
15	A₂	3083	3083	0.00
16	A₂	1503	1503	0.00
17	A₂	1266	1266	0.00
18	A₂	1009	1009	0.00
19	A₂	715	715	0.00
20	A₂	227	227	0.00
21	A₂	60	60	0.00
22	B₁	3160	3160	31.59
23	B₁	3094	3094	12.51
24	B₁	1503	1503	18.18
25	B₁	1315	1315	0.65
26	B₁	1148	1148	0.16
27	B₁	824	824	10.74
28	B₁	476	476	0.03
29	B₁	208	208	0.31
30	B₁	71	71	0.27
31	B₂	3157	3157	12.36
32	B₂	3080	3080	35.74
33	B₂	3051	3051	9.97
34	B₂	1508	1508	15.09
35	B₂	1458	1458	3.20
36	B₂	1425	1425	0.47
37	B₂	1406	1406	47.94
38	B₂	1152	1152	59.97
39	B₂	1026	1026	10.25
40	B₂	984	984	17.22
41	B₂	638	638	5.14
42	B₂	319	319	13.25

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.265
C2	0.000	0.000	0.060
C3	0.000	1.292	-0.739
C4	0.000	-1.292	-0.739
C5	0.000	2.531	0.145
C6	0.000	-2.531	0.145
H7	0.872	1.275	-1.402
H8	-0.872	1.275	-1.402
H9	-0.872	-1.275	-1.402
H10	0.872	-1.275	-1.402
H11	0.000	3.440	-0.458
H12	-0.878	2.540	0.792
H13	0.878	2.540	0.792
H14	0.000	-3.440	-0.458
H15	0.878	-2.540	0.792
H16	-0.878	-2.540	0.792

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2047	2.3840	2.3840	2.7675	2.7675	3.0817	3.0817	3.0817	3.0817	3.8470	2.7284	2.7284	3.8470	2.7284	2.7284
C2	1.2047		1.5192	1.5192	2.5325	2.5325	2.1269	2.1269	2.1269	2.1269	3.4785	2.7851	2.7851	3.4785	2.7851	2.7851
C3	2.3840	1.5192		2.5848	1.5218	3.9243	1.0959	1.0959	2.7915	2.7915	2.1656	2.1609	2.1609	4.7404	4.2188	4.2188
C4	2.3840	1.5192	2.5848		3.9243	1.5218	2.7915	2.7915	1.0959	1.0959	4.7404	4.2188	4.2188	2.1656	2.1609	2.1609
C5	2.7675	2.5325	1.5218	3.9243		5.0621	2.1754	2.1754	4.2002	4.2002	1.0908	1.0904	1.0904	6.0012	5.1866	5.1866
C6	2.7675	2.5325	3.9243	1.5218	5.0621		4.2002	4.2002	2.1754	2.1754	6.0012	5.1866	5.1866	1.0908	1.0904	1.0904
H7	3.0817	2.1269	1.0959	2.7915	2.1754	4.2002		1.7445	3.0898	2.5502	2.5174	3.0782	2.5322	4.8869	4.4006	4.7359
H8	3.0817	2.1269	1.0959	2.7915	2.1754	4.2002	1.7445		2.5502	3.0898	2.5174	2.5322	3.0782	4.8869	4.7359	4.4006
H9	3.0817	2.1269	2.7915	1.0959	4.2002	2.1754	3.0898	2.5502		1.7445	4.8869	4.4006	4.7359	2.5174	3.0782	2.5322
H10	3.0817	2.1269	2.7915	1.0959	4.2002	2.1754	2.5502	3.0898	1.7445		4.8869	4.7359	4.4006	2.5174	2.5322	3.0782
H11	3.8470	3.4785	2.1656	4.7404	1.0908	6.0012	2.5174	2.5174	4.8869	4.8869		1.7730	1.7730	6.8795	6.1714	6.1714
H12	2.7284	2.7851	2.1609	4.2188	1.0904	5.1866	3.0782	2.5322	4.4006	4.7359	1.7730		1.7559	6.1714	5.3743	5.0793
H13	2.7284	2.7851	2.1609	4.2188	1.0904	5.1866	2.5322	3.0782	4.7359	4.4006	1.7730	1.7559		6.1714	5.0793	5.3743
H14	3.8470	3.4785	4.7404	2.1656	6.0012	1.0908	4.8869	4.8869	2.5174	2.5174	6.8795	6.1714	6.1714		1.7730	1.7730
H15	2.7284	2.7851	4.2188	2.1609	5.1866	1.0904	4.4006	4.7359	3.0782	2.5322	6.1714	5.3743	5.0793	1.7730		1.7559
H16	2.7284	2.7851	4.2188	2.1609	5.1866	1.0904	4.7359	4.4006	2.5322	3.0782	6.1714	5.0793	5.3743	1.7730	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.713	O1	C2	C4	121.713
C2	C3	C5	112.771	C2	C3	H7	107.739
C2	C3	H8	107.739	C2	C4	C6	112.771
C2	C4	H9	107.739	C2	C4	H10	107.739
C3	C2	C4	116.574	C3	C5	H11	110.901
C3	C5	H12	110.545	C3	C5	H13	110.545
C4	C6	H14	110.901	C4	C6	H15	110.545
C4	C6	H16	110.545	C5	C3	H7	111.371
C5	C3	H8	111.371	C6	C4	H9	111.371
C6	C4	H10	111.371	H7	C3	H8	105.490
H9	C4	H10	105.490	H11	C5	H12	108.749
H11	C5	H13	108.749	H12	C5	H13	107.251
H14	C6	H15	108.749	H14	C6	H16	108.749
H15	C6	H16	107.251

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

using model chemistry: M06-2X/6-311G**

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	-0.323
2	C	0.263
3	C	-0.366
4	C	-0.366
5	C	-0.363
6	C	-0.363
7	H	0.165
8	H	0.165
9	H	0.165
10	H	0.165
11	H	0.135
12	H	0.147
13	H	0.147
14	H	0.135
15	H	0.147
16	H	0.147

<r²>	213.516
(<r²>)^1/2	14.612

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

using model chemistry: M06-2X/6-311G**

States and conformations

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