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	hartrees
Energy at 0K	-270.553342
Energy at 298.15K
HF Energy	-269.908116
Nuclear repulsion energy	235.699723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	2982	38.50
2	A₁	3023	2913	1.06
3	A₁	2996	2887	30.15
4	A₁	1674	1613	50.34
5	A₁	1550	1493	10.43
6	A₁	1530	1474	16.24
7	A₁	1475	1421	6.49
8	A₁	1397	1346	7.22
9	A₁	1134	1093	3.36
10	A₁	1038	1000	3.17
11	A₁	786	757	0.42
12	A₁	415	400	0.32
13	A₁	201	193	0.54
14	A₂	3105	2992	0.00
15	A₂	3018	2909	0.00
16	A₂	1546	1490	0.00
17	A₂	1301	1253	0.00
18	A₂	1051	1013	0.00
19	A₂	763	735	0.00
20	A₂	210	202	0.00
21	A₂	43	42	0.00
22	B₁	3106	2993	55.99
23	B₁	3028	2918	25.90
24	B₁	1547	1490	10.93
25	B₁	1330	1281	1.65
26	B₁	1186	1143	0.26
27	B₁	848	817	9.47
28	B₁	471	454	0.05
29	B₁	195	188	0.27
30	B₁	61	59	0.23
31	B₂	3094	2981	16.16
32	B₂	3022	2912	46.15
33	B₂	2988	2879	7.97
34	B₂	1549	1493	7.66
35	B₂	1524	1469	0.25
36	B₂	1475	1421	5.85
37	B₂	1413	1361	23.08
38	B₂	1174	1131	62.34
39	B₂	1065	1026	0.55
40	B₂	969	933	14.37
41	B₂	632	609	5.62
42	B₂	321	309	13.50

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.310
C2	0.000	0.000	0.052
C3	0.000	1.308	-0.749
C4	0.000	-1.308	-0.749
C5	0.000	2.572	0.140
C6	0.000	-2.572	0.140
H7	0.883	1.301	-1.417
H8	-0.883	1.301	-1.417
H9	-0.883	-1.301	-1.417
H10	0.883	-1.301	-1.417
H11	0.000	3.480	-0.486
H12	-0.888	2.593	0.790
H13	0.888	2.593	0.790
H14	0.000	-3.480	-0.486
H15	0.888	-2.593	0.790
H16	-0.888	-2.593	0.790

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2580	2.4389	2.4389	2.8259	2.8259	3.1473	3.1473	3.1473	3.1473	3.9160	2.7897	2.7897	3.9160	2.7897	2.7897
C2	1.2580		1.5337	1.5337	2.5740	2.5740	2.1514	2.1514	2.1514	2.1514	3.5213	2.8386	2.8386	3.5213	2.8386	2.8386
C3	2.4389	1.5337		2.6167	1.5451	3.9812	1.1073	1.1073	2.8347	2.8347	2.1875	2.1925	2.1925	4.7956	4.2869	4.2869
C4	2.4389	1.5337	2.6167		3.9812	1.5451	2.8347	2.8347	1.1073	1.1073	4.7956	4.2869	4.2869	2.1875	2.1925	2.1925
C5	2.8259	2.5740	1.5451	3.9812		5.1449	2.1952	2.1952	4.2670	4.2670	1.1025	1.1011	1.1011	6.0848	5.2814	5.2814
C6	2.8259	2.5740	3.9812	1.5451	5.1449		4.2670	4.2670	2.1952	2.1952	6.0848	5.2814	5.2814	1.1025	1.1011	1.1011
H7	3.1473	2.1514	1.1073	2.8347	2.1952	4.2670		1.7661	3.1449	2.6022	2.5285	3.1107	2.5571	4.9502	4.4759	4.8137
H8	3.1473	2.1514	1.1073	2.8347	2.1952	4.2670	1.7661		2.6022	3.1449	2.5285	2.5571	3.1107	4.9502	4.8137	4.4759
H9	3.1473	2.1514	2.8347	1.1073	4.2670	2.1952	3.1449	2.6022		1.7661	4.9502	4.4759	4.8137	2.5285	3.1107	2.5571
H10	3.1473	2.1514	2.8347	1.1073	4.2670	2.1952	2.6022	3.1449	1.7661		4.9502	4.8137	4.4759	2.5285	2.5571	3.1107
H11	3.9160	3.5213	2.1875	4.7956	1.1025	6.0848	2.5285	2.5285	4.9502	4.9502		1.7902	1.7902	6.9600	6.2689	6.2689
H12	2.7897	2.8386	2.1925	4.2869	1.1011	5.2814	3.1107	2.5571	4.4759	4.8137	1.7902		1.7767	6.2689	5.4817	5.1858
H13	2.7897	2.8386	2.1925	4.2869	1.1011	5.2814	2.5571	3.1107	4.8137	4.4759	1.7902	1.7767		6.2689	5.1858	5.4817
H14	3.9160	3.5213	4.7956	2.1875	6.0848	1.1025	4.9502	4.9502	2.5285	2.5285	6.9600	6.2689	6.2689		1.7902	1.7902
H15	2.7897	2.8386	4.2869	2.1925	5.2814	1.1011	4.4759	4.8137	3.1107	2.5571	6.2689	5.4817	5.1858	1.7902		1.7767
H16	2.7897	2.8386	4.2869	2.1925	5.2814	1.1011	4.8137	4.4759	2.5571	3.1107	6.2689	5.1858	5.4817	1.7902	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.453	O1	C2	C4	121.453
C2	C3	C5	113.443	C2	C3	H7	108.011
C2	C3	H8	108.011	C2	C4	C6	113.443
C2	C4	H9	108.011	C2	C4	H10	108.011
C3	C2	C4	117.094	C3	C5	H11	110.300
C3	C5	H12	110.782	C3	C5	H13	110.782
C4	C6	H14	110.300	C4	C6	H15	110.782
C4	C6	H16	110.782	C5	C3	H7	110.628
C5	C3	H8	110.628	C6	C4	H9	110.628
C6	C4	H10	110.628	H7	C3	H8	105.784
H9	C4	H10	105.784	H11	C5	H12	108.664
H11	C5	H13	108.664	H12	C5	H13	107.565
H14	C6	H15	108.664	H14	C6	H16	108.664
H15	C6	H16	107.565

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

using model chemistry: QCISD/6-31G

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

using model chemistry: QCISD/6-31G

States and conformations

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