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	hartrees
Energy at 0K	-271.720753
Energy at 298.15K
HF Energy	-271.720753
Nuclear repulsion energy	238.875466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3006	25.26
2	A₁	3068	2923	1.38
3	A₁	3051	2906	29.40
4	A₁	1849	1762	131.35
5	A₁	1474	1404	6.92
6	A₁	1444	1375	11.92
7	A₁	1407	1340	15.66
8	A₁	1357	1293	4.06
9	A₁	1124	1071	1.30
10	A₁	1038	988	2.74
11	A₁	796	758	1.95
12	A₁	416	396	0.47
13	A₁	200	190	0.58
14	A₂	3159	3010	0.00
15	A₂	3080	2934	0.00
16	A₂	1474	1405	0.00
17	A₂	1260	1201	0.00
18	A₂	1004	956	0.00
19	A₂	707	673	0.00
20	A₂	215	205	0.00
21	A₂	52i	49i	0.00
22	B₁	3160	3010	35.58
23	B₁	3090	2943	19.00
24	B₁	1475	1405	14.71
25	B₁	1310	1248	0.51
26	B₁	1137	1083	0.22
27	B₁	829	790	11.53
28	B₁	469	447	0.15
29	B₁	190	181	0.27
30	B₁	68	65	0.26
31	B₂	3156	3006	13.13
32	B₂	3068	2922	42.27
33	B₂	3043	2899	14.71
34	B₂	1476	1406	17.63
35	B₂	1429	1362	0.14
36	B₂	1412	1345	15.05
37	B₂	1396	1330	21.73
38	B₂	1149	1094	58.45
39	B₂	1021	972	15.75
40	B₂	986	939	15.35
41	B₂	632	602	4.71
42	B₂	313	298	13.82

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.289
C2	0.000	0.000	0.078
C3	0.000	1.291	-0.732
C4	0.000	-1.291	-0.732
C5	0.000	2.551	0.126
C6	0.000	-2.551	0.126
H7	0.873	1.268	-1.397
H8	-0.873	1.268	-1.397
H9	-0.873	-1.268	-1.397
H10	0.873	-1.268	-1.397
H11	0.000	3.443	-0.506
H12	-0.881	2.583	0.772
H13	0.881	2.583	0.772
H14	0.000	-3.443	-0.506
H15	0.881	-2.583	0.772
H16	-0.881	-2.583	0.772

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2113	2.3974	2.3974	2.8034	2.8034	3.0958	3.0958	3.0958	3.0958	3.8831	2.7775	2.7775	3.8831	2.7775	2.7775
C2	1.2113		1.5232	1.5232	2.5513	2.5513	2.1318	2.1318	2.1318	2.1318	3.4923	2.8160	2.8160	3.4923	2.8160	2.8160
C3	2.3974	1.5232		2.5811	1.5245	3.9360	1.0980	1.0980	2.7842	2.7842	2.1644	2.1696	2.1696	4.7390	4.2474	4.2474
C4	2.3974	1.5232	2.5811		3.9360	1.5245	2.7842	2.7842	1.0980	1.0980	4.7390	4.2474	4.2474	2.1644	2.1696	2.1696
C5	2.8034	2.5513	1.5245	3.9360		5.1017	2.1743	2.1743	4.2032	4.2032	1.0938	1.0928	1.0928	6.0273	5.2487	5.2487
C6	2.8034	2.5513	3.9360	1.5245	5.1017		4.2032	4.2032	2.1743	2.1743	6.0273	5.2487	5.2487	1.0938	1.0928	1.0928
H7	3.0958	2.1318	1.0980	2.7842	2.1743	4.2032		1.7463	3.0792	2.5362	2.5072	3.0838	2.5364	4.8735	4.4199	4.7552
H8	3.0958	2.1318	1.0980	2.7842	2.1743	4.2032	1.7463		2.5362	3.0792	2.5072	2.5364	3.0838	4.8735	4.7552	4.4199
H9	3.0958	2.1318	2.7842	1.0980	4.2032	2.1743	3.0792	2.5362		1.7463	4.8735	4.4199	4.7552	2.5072	3.0838	2.5364
H10	3.0958	2.1318	2.7842	1.0980	4.2032	2.1743	2.5362	3.0792	1.7463		4.8735	4.7552	4.4199	2.5072	2.5364	3.0838
H11	3.8831	3.4923	2.1644	4.7390	1.0938	6.0273	2.5072	2.5072	4.8735	4.8735		1.7750	1.7750	6.8863	6.2229	6.2229
H12	2.7775	2.8160	2.1696	4.2474	1.0928	5.2487	3.0838	2.5364	4.4199	4.7552	1.7750		1.7617	6.2229	5.4580	5.1658
H13	2.7775	2.8160	2.1696	4.2474	1.0928	5.2487	2.5364	3.0838	4.7552	4.4199	1.7750	1.7617		6.2229	5.1658	5.4580
H14	3.8831	3.4923	4.7390	2.1644	6.0273	1.0938	4.8735	4.8735	2.5072	2.5072	6.8863	6.2229	6.2229		1.7750	1.7750
H15	2.7775	2.8160	4.2474	2.1696	5.2487	1.0928	4.4199	4.7552	3.0838	2.5364	6.2229	5.4580	5.1658	1.7750		1.7617
H16	2.7775	2.8160	4.2474	2.1696	5.2487	1.0928	4.7552	4.4199	2.5364	3.0838	6.2229	5.1658	5.4580	1.7750	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.088	O1	C2	C4	122.088
C2	C3	C5	113.675	C2	C3	H7	107.734
C2	C3	H8	107.734	C2	C4	C6	113.675
C2	C4	H9	107.734	C2	C4	H10	107.734
C3	C2	C4	115.824	C3	C5	H11	110.429
C3	C5	H12	110.905	C3	C5	H13	110.905
C4	C6	H14	110.429	C4	C6	H15	110.905
C4	C6	H16	110.905	C5	C3	H7	110.967
C5	C3	H8	110.967	C6	C4	H9	110.967
C6	C4	H10	110.967	H7	C3	H8	105.351
H9	C4	H10	105.351	H11	C5	H12	108.538
H11	C5	H13	108.538	H12	C5	H13	107.423
H14	C6	H15	108.538	H14	C6	H16	108.538
H15	C6	H16	107.423

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

using model chemistry: wB97X-D/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	-0.422
2	C	0.198
3	C	-0.127
4	C	-0.127
5	C	-0.605
6	C	-0.605
7	H	0.170
8	H	0.170
9	H	0.170
10	H	0.170
11	H	0.153
12	H	0.175
13	H	0.175
14	H	0.153
15	H	0.175
16	H	0.175

<r²>	215.514
(<r²>)^1/2	14.680

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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