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	hartrees
Energy at 0K	-271.660921
Energy at 298.15K
HF Energy	-271.660921
Nuclear repulsion energy	237.329265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3175	46.93
2	A₁	3080	3080	0.00
3	A₁	3068	3068	42.20
4	A₁	1745	1745	105.08
5	A₁	1533	1533	14.73
6	A₁	1504	1504	37.93
7	A₁	1462	1462	18.98
8	A₁	1389	1389	4.82
9	A₁	1143	1143	3.29
10	A₁	1061	1061	7.83
11	A₁	800	800	2.24
12	A₁	416	416	0.32
13	A₁	204	204	0.91
14	A₂	3185	3185	0.00
15	A₂	3107	3107	0.00
16	A₂	1532	1532	0.00
17	A₂	1282	1282	0.00
18	A₂	1041	1041	0.00
19	A₂	741	741	0.00
20	A₂	208	208	0.00
21	A₂	53i	53i	0.00
22	B₁	3186	3186	79.53
23	B₁	3117	3117	27.55
24	B₁	1533	1533	24.29
25	B₁	1329	1329	1.40
26	B₁	1172	1172	0.65
27	B₁	851	851	20.84
28	B₁	466	466	0.23
29	B₁	192	192	0.42
30	B₁	65	65	0.39
31	B₂	3175	3175	23.47
32	B₂	3079	3079	52.31
33	B₂	3060	3060	23.27
34	B₂	1533	1533	14.77
35	B₂	1493	1493	1.34
36	B₂	1462	1462	13.87
37	B₂	1418	1418	55.62
38	B₂	1174	1174	46.79
39	B₂	1063	1063	0.30
40	B₂	991	991	23.29
41	B₂	633	633	4.72
42	B₂	316	316	13.00

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.309
C2	0.000	0.000	0.067
C3	0.000	1.295	-0.740
C4	0.000	-1.295	-0.740
C5	0.000	2.560	0.127
C6	0.000	-2.560	0.127
H7	0.876	1.278	-1.403
H8	-0.876	1.278	-1.403
H9	-0.876	-1.278	-1.403
H10	0.876	-1.278	-1.403
H11	0.000	3.456	-0.502
H12	-0.880	2.587	0.775
H13	0.880	2.587	0.775
H14	0.000	-3.456	-0.502
H15	0.880	-2.587	0.775
H16	-0.880	-2.587	0.775

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2419	2.4239	2.4239	2.8198	2.8198	3.1237	3.1237	3.1237	3.1237	3.9020	2.7842	2.7842	3.9020	2.7842	2.7842
C2	1.2419		1.5261	1.5261	2.5607	2.5607	2.1361	2.1361	2.1361	2.1361	3.5028	2.8227	2.8227	3.5028	2.8227	2.8227
C3	2.4239	1.5261		2.5909	1.5330	3.9517	1.0989	1.0989	2.7986	2.7986	2.1738	2.1764	2.1764	4.7576	4.2592	4.2592
C4	2.4239	1.5261	2.5909		3.9517	1.5330	2.7986	2.7986	1.0989	1.0989	4.7576	4.2592	4.2592	2.1738	2.1764	2.1764
C5	2.8198	2.5607	1.5330	3.9517		5.1201	2.1796	2.1796	4.2240	4.2240	1.0949	1.0936	1.0936	6.0490	5.2616	5.2616
C6	2.8198	2.5607	3.9517	1.5330	5.1201		4.2240	4.2240	2.1796	2.1796	6.0490	5.2616	5.2616	1.0949	1.0936	1.0936
H7	3.1237	2.1361	1.0989	2.7986	2.1796	4.2240		1.7514	3.0991	2.5568	2.5143	3.0888	2.5410	4.8985	4.4367	4.7716
H8	3.1237	2.1361	1.0989	2.7986	2.1796	4.2240	1.7514		2.5568	3.0991	2.5143	2.5410	3.0888	4.8985	4.7716	4.4367
H9	3.1237	2.1361	2.7986	1.0989	4.2240	2.1796	3.0991	2.5568		1.7514	4.8985	4.4367	4.7716	2.5143	3.0888	2.5410
H10	3.1237	2.1361	2.7986	1.0989	4.2240	2.1796	2.5568	3.0991	1.7514		4.8985	4.7716	4.4367	2.5143	2.5410	3.0888
H11	3.9020	3.5028	2.1738	4.7576	1.0949	6.0490	2.5143	2.5143	4.8985	4.8985		1.7783	1.7783	6.9124	6.2389	6.2389
H12	2.7842	2.8227	2.1764	4.2592	1.0936	5.2616	3.0888	2.5410	4.4367	4.7716	1.7783		1.7608	6.2389	5.4649	5.1735
H13	2.7842	2.8227	2.1764	4.2592	1.0936	5.2616	2.5410	3.0888	4.7716	4.4367	1.7783	1.7608		6.2389	5.1735	5.4649
H14	3.9020	3.5028	4.7576	2.1738	6.0490	1.0949	4.8985	4.8985	2.5143	2.5143	6.9124	6.2389	6.2389		1.7783	1.7783
H15	2.7842	2.8227	4.2592	2.1764	5.2616	1.0936	4.4367	4.7716	3.0888	2.5410	6.2389	5.4649	5.1735	1.7783		1.7608
H16	2.7842	2.8227	4.2592	2.1764	5.2616	1.0936	4.7716	4.4367	2.5410	3.0888	6.2389	5.1735	5.4649	1.7783	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.912	O1	C2	C4	121.912
C2	C3	C5	113.671	C2	C3	H7	107.823
C2	C3	H8	107.823	C2	C4	C6	113.671
C2	C4	H9	107.823	C2	C4	H10	107.823
C3	C2	C4	116.177	C3	C5	H11	110.518
C3	C5	H12	110.802	C3	C5	H13	110.802
C4	C6	H14	110.518	C4	C6	H15	110.802
C4	C6	H16	110.802	C5	C3	H7	110.740
C5	C3	H8	110.740	C6	C4	H9	110.740
C6	C4	H10	110.740	H7	C3	H8	105.671
H9	C4	H10	105.671	H11	C5	H12	108.695
H11	C5	H13	108.695	H12	C5	H13	107.231
H14	C6	H15	108.695	H14	C6	H16	108.695
H15	C6	H16	107.231

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

using model chemistry: wB97X-D/SDD

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	-0.263
2	C	0.275
3	C	-0.436
4	C	-0.436
5	C	-0.630
6	C	-0.630
7	H	0.213
8	H	0.213
9	H	0.213
10	H	0.213
11	H	0.198
12	H	0.217
13	H	0.217
14	H	0.198
15	H	0.217
16	H	0.217

<r²>	217.127
(<r²>)^1/2	14.735

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

using model chemistry: wB97X-D/SDD

States and conformations

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