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	hartrees
Energy at 0K	-271.730632
Energy at 298.15K
HF Energy	-271.730632
Nuclear repulsion energy	238.848588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3012	30.11
2	A₁	3064	2933	0.71
3	A₁	3052	2922	29.01
4	A₁	1821	1743	143.01
5	A₁	1472	1409	7.77
6	A₁	1445	1383	15.82
7	A₁	1405	1345	16.55
8	A₁	1355	1297	2.00
9	A₁	1124	1076	1.75
10	A₁	1036	992	2.60
11	A₁	793	759	2.25
12	A₁	415	398	0.51
13	A₁	199	191	1.04
14	A₂	3152	3017	0.00
15	A₂	3078	2947	0.00
16	A₂	1476	1413	0.00
17	A₂	1259	1205	0.00
18	A₂	1002	959	0.00
19	A₂	699	669	0.00
20	A₂	213	204	0.00
21	A₂	53i	51i	0.00
22	B₁	3152	3018	46.24
23	B₁	3089	2957	16.11
24	B₁	1477	1413	15.72
25	B₁	1310	1254	0.38
26	B₁	1136	1088	0.09
27	B₁	824	788	9.40
28	B₁	467	447	0.00
29	B₁	195	187	0.31
30	B₁	69	66	0.46
31	B₂	3146	3012	13.91
32	B₂	3063	2932	46.27
33	B₂	3043	2913	17.95
34	B₂	1474	1411	16.85
35	B₂	1431	1370	0.72
36	B₂	1410	1350	12.06
37	B₂	1392	1333	27.30
38	B₂	1147	1098	49.35
39	B₂	1018	974	15.49
40	B₂	982	940	14.87
41	B₂	627	600	4.53
42	B₂	310	296	12.62

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.287
C2	0.000	0.000	0.074
C3	0.000	1.290	-0.728
C4	0.000	-1.290	-0.728
C5	0.000	2.549	0.126
C6	0.000	-2.549	0.126
H7	0.875	1.263	-1.397
H8	-0.875	1.263	-1.397
H9	-0.875	-1.263	-1.397
H10	0.875	-1.263	-1.397
H11	0.000	3.444	-0.510
H12	-0.884	2.581	0.775
H13	0.884	2.581	0.775
H14	0.000	-3.444	-0.510
H15	0.884	-2.581	0.775
H16	-0.884	-2.581	0.775

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2132	2.3923	2.3923	2.8010	2.8010	3.0927	3.0927	3.0927	3.0927	3.8843	2.7758	2.7758	3.8843	2.7758	2.7758
C2	1.2132		1.5185	1.5185	2.5496	2.5496	2.1270	2.1270	2.1270	2.1270	3.4928	2.8167	2.8167	3.4928	2.8167	2.8167
C3	2.3923	1.5185		2.5791	1.5218	3.9325	1.1018	1.1018	2.7800	2.7800	2.1652	2.1696	2.1696	4.7382	4.2450	4.2450
C4	2.3923	1.5185	2.5791		3.9325	1.5218	2.7800	2.7800	1.1018	1.1018	4.7382	4.2450	4.2450	2.1652	2.1696	2.1696
C5	2.8010	2.5496	1.5218	3.9325		5.0981	2.1771	2.1771	4.1973	4.1973	1.0976	1.0969	1.0969	6.0264	5.2458	5.2458
C6	2.8010	2.5496	3.9325	1.5218	5.0981		4.1973	4.1973	2.1771	2.1771	6.0264	5.2458	5.2458	1.0976	1.0969	1.0969
H7	3.0927	2.1270	1.1018	2.7800	2.1771	4.1973		1.7502	3.0731	2.5259	2.5116	3.0899	2.5403	4.8688	4.4149	4.7525
H8	3.0927	2.1270	1.1018	2.7800	2.1771	4.1973	1.7502		2.5259	3.0731	2.5116	2.5403	3.0899	4.8688	4.7525	4.4149
H9	3.0927	2.1270	2.7800	1.1018	4.1973	2.1771	3.0731	2.5259		1.7502	4.8688	4.4149	4.7525	2.5116	3.0899	2.5403
H10	3.0927	2.1270	2.7800	1.1018	4.1973	2.1771	2.5259	3.0731	1.7502		4.8688	4.7525	4.4149	2.5116	2.5403	3.0899
H11	3.8843	3.4928	2.1652	4.7382	1.0976	6.0264	2.5116	2.5116	4.8688	4.8688		1.7820	1.7820	6.8873	6.2231	6.2231
H12	2.7758	2.8167	2.1696	4.2450	1.0969	5.2458	3.0899	2.5403	4.4149	4.7525	1.7820		1.7679	6.2231	5.4562	5.1618
H13	2.7758	2.8167	2.1696	4.2450	1.0969	5.2458	2.5403	3.0899	4.7525	4.4149	1.7820	1.7679		6.2231	5.1618	5.4562
H14	3.8843	3.4928	4.7382	2.1652	6.0264	1.0976	4.8688	4.8688	2.5116	2.5116	6.8873	6.2231	6.2231		1.7820	1.7820
H15	2.7758	2.8167	4.2450	2.1696	5.2458	1.0969	4.4149	4.7525	3.0899	2.5403	6.2231	5.4562	5.1618	1.7820		1.7679
H16	2.7758	2.8167	4.2450	2.1696	5.2458	1.0969	4.7525	4.4149	2.5403	3.0899	6.2231	5.1618	5.4562	1.7820	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.875	O1	C2	C4	121.875
C2	C3	C5	113.984	C2	C3	H7	107.466
C2	C3	H8	107.466	C2	C4	C6	113.984
C2	C4	H9	107.466	C2	C4	H10	107.466
C3	C2	C4	116.251	C3	C5	H11	110.453
C3	C5	H12	110.849	C3	C5	H13	110.849
C4	C6	H14	110.453	C4	C6	H15	110.849
C4	C6	H16	110.849	C5	C3	H7	111.143
C5	C3	H8	111.143	C6	C4	H9	111.143
C6	C4	H10	111.143	H7	C3	H8	105.165
H9	C4	H10	105.165	H11	C5	H12	108.598
H11	C5	H13	108.598	H12	C5	H13	107.396
H14	C6	H15	108.598	H14	C6	H16	108.598
H15	C6	H16	107.396

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

using model chemistry: wB97X-D/aug-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	-0.564
2	C	0.043
3	C	0.531
4	C	0.531
5	C	0.576
6	C	0.576
7	H	-0.212
8	H	-0.212
9	H	-0.212
10	H	-0.212
11	H	-0.137
12	H	-0.143
13	H	-0.143
14	H	-0.137
15	H	-0.143
16	H	-0.143

<r²>	215.475
(<r²>)^1/2	14.679

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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