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	hartrees
Energy at 0K	-268.454536
Energy at 298.15K
HF Energy	-268.454536
Nuclear repulsion energy	233.429733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3488	3488	1.73
2	A₁	3330	3330	1.50
3	A₁	3323	3323	0.28
4	A₁	1849	1849	21.36
5	A₁	1695	1695	4.73
6	A₁	1656	1656	3.26
7	A₁	1577	1577	1.60
8	A₁	1455	1455	0.51
9	A₁	1193	1193	1.29
10	A₁	1083	1083	1.06
11	A₁	806	806	3.05
12	A₁	394	394	0.00
13	A₁	170	170	0.21
14	A₂	3492	3492	0.00
15	A₂	3427	3427	0.00
16	A₂	1689	1689	0.00
17	A₂	1373	1373	0.00
18	A₂	1091	1091	0.00
19	A₂	788	788	0.00
20	A₂	179	179	0.00
21	A₂	38	38	0.00
22	B₁	3492	3492	3.15
23	B₁	3430	3430	1.52
24	B₁	1689	1689	4.73
25	B₁	1392	1392	0.00
26	B₁	1203	1203	0.05
27	B₁	866	866	11.56
28	B₁	462	462	0.22
29	B₁	151	151	0.02
30	B₁	54	54	0.05
31	B₂	3488	3488	0.73
32	B₂	3327	3327	8.33
33	B₂	3322	3322	1.19
34	B₂	1694	1694	2.10
35	B₂	1653	1653	0.46
36	B₂	1576	1576	0.84
37	B₂	1471	1471	2.83
38	B₂	1193	1193	57.00
39	B₂	1090	1090	10.18
40	B₂	1024	1024	34.00
41	B₂	614	614	2.55
42	B₂	267	267	3.38

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.354
C2	0.000	0.000	0.101
C3	0.000	1.319	-0.760
C4	0.000	-1.319	-0.760
C5	0.000	2.601	0.114
C6	0.000	-2.601	0.114
H7	0.889	1.301	-1.419
H8	-0.889	1.301	-1.419
H9	-0.889	-1.301	-1.419
H10	0.889	-1.301	-1.419
H11	0.000	3.501	-0.522
H12	-0.892	2.627	0.759
H13	0.892	2.627	0.759
H14	0.000	-3.501	-0.522
H15	0.892	-2.627	0.759
H16	-0.892	-2.627	0.759

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2531	2.4921	2.4921	2.8815	2.8815	3.1899	3.1899	3.1899	3.1899	3.9719	2.8375	2.8375	3.9719	2.8375	2.8375
C2	1.2531		1.5751	1.5751	2.6007	2.6007	2.1897	2.1897	2.1897	2.1897	3.5557	2.8515	2.8515	3.5557	2.8515	2.8515
C3	2.4921	1.5751		2.6372	1.5516	4.0155	1.1063	1.1063	2.8440	2.8440	2.1949	2.1949	2.1949	4.8251	4.3214	4.3214
C4	2.4921	1.5751	2.6372		4.0155	1.5516	2.8440	2.8440	1.1063	1.1063	4.8251	4.3214	4.3214	2.1949	2.1949	2.1949
C5	2.8815	2.6007	1.5516	4.0155		5.2013	2.1970	2.1970	4.2855	4.2855	1.1020	1.1014	1.1014	6.1343	5.3426	5.3426
C6	2.8815	2.6007	4.0155	1.5516	5.2013		4.2855	4.2855	2.1970	2.1970	6.1343	5.3426	5.3426	1.1020	1.1014	1.1014
H7	3.1899	2.1897	1.1063	2.8440	2.1970	4.2855		1.7771	3.1517	2.6030	2.5357	3.1102	2.5503	4.9652	4.4923	4.8322
H8	3.1899	2.1897	1.1063	2.8440	2.1970	4.2855	1.7771		2.6030	3.1517	2.5357	2.5503	3.1102	4.9652	4.8322	4.4923
H9	3.1899	2.1897	2.8440	1.1063	4.2855	2.1970	3.1517	2.6030		1.7771	4.9652	4.4923	4.8322	2.5357	3.1102	2.5503
H10	3.1899	2.1897	2.8440	1.1063	4.2855	2.1970	2.6030	3.1517	1.7771		4.9652	4.8322	4.4923	2.5357	2.5503	3.1102
H11	3.9719	3.5557	2.1949	4.8251	1.1020	6.1343	2.5357	2.5357	4.9652	4.9652		1.7892	1.7892	7.0011	6.3236	6.3236
H12	2.8375	2.8515	2.1949	4.3214	1.1014	5.3426	3.1102	2.5503	4.4923	4.8322	1.7892		1.7837	6.3236	5.5489	5.2544
H13	2.8375	2.8515	2.1949	4.3214	1.1014	5.3426	2.5503	3.1102	4.8322	4.4923	1.7892	1.7837		6.3236	5.2544	5.5489
H14	3.9719	3.5557	4.8251	2.1949	6.1343	1.1020	4.9652	4.9652	2.5357	2.5357	7.0011	6.3236	6.3236		1.7892	1.7892
H15	2.8375	2.8515	4.3214	2.1949	5.3426	1.1014	4.4923	4.8322	3.1102	2.5503	6.3236	5.5489	5.2544	1.7892		1.7837
H16	2.8375	2.8515	4.3214	2.1949	5.3426	1.1014	4.8322	4.4923	2.5503	3.1102	6.3236	5.2544	5.5489	1.7892	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.160	O1	C2	C4	123.160
C2	C3	C5	112.558	C2	C3	H7	108.227
C2	C3	H8	108.227	C2	C4	C6	112.558
C2	C4	H9	108.227	C2	C4	H10	108.227
C3	C2	C4	113.680	C3	C5	H11	110.469
C3	C5	H12	110.498	C3	C5	H13	110.498
C4	C6	H14	110.469	C4	C6	H15	110.498
C4	C6	H16	110.498	C5	C3	H7	110.379
C5	C3	H8	110.379	C6	C4	H9	110.379
C6	C4	H10	110.379	H7	C3	H8	106.871
H9	C4	H10	106.871	H11	C5	H12	108.586
H11	C5	H13	108.586	H12	C5	H13	108.134
H14	C6	H15	108.586	H14	C6	H16	108.586
H15	C6	H16	108.134

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

using model chemistry: TPSSh/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	-0.177
2	C	0.147
3	C	-0.140
4	C	-0.140
5	C	-0.200
6	C	-0.200
7	H	0.071
8	H	0.071
9	H	0.071
10	H	0.071
11	H	0.068
12	H	0.072
13	H	0.072
14	H	0.068
15	H	0.072
16	H	0.072

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

using model chemistry: TPSSh/STO-3G

States and conformations

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