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	hartrees
Energy at 0K	-50.274895
Energy at 298.15K
HF Energy	-50.274895
Nuclear repulsion energy	132.735382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3164	58.26
2	A₁	3090	3090	0.02
3	A₁	3078	3078	46.35
4	A₁	1828	1828	147.20
5	A₁	1503	1503	11.57
6	A₁	1477	1477	13.69
7	A₁	1432	1432	17.36
8	A₁	1366	1366	1.39
9	A₁	1125	1125	1.71
10	A₁	1032	1032	4.25
11	A₁	793	793	1.70
12	A₁	408	408	0.40
13	A₁	200	200	0.75
14	A₂	3174	3174	0.00
15	A₂	3112	3112	0.00
16	A₂	1507	1507	0.00
17	A₂	1270	1270	0.00
18	A₂	1012	1012	0.00
19	A₂	697	697	0.00
20	A₂	232	232	0.00
21	A₂	23i	23i	0.00
22	B₁	3174	3174	97.34
23	B₁	3120	3120	33.08
24	B₁	1508	1508	16.35
25	B₁	1319	1319	1.27
26	B₁	1136	1136	0.36
27	B₁	821	821	14.79
28	B₁	460	460	0.09
29	B₁	218	218	0.41
30	B₁	76	76	0.42
31	B₂	3164	3164	23.81
32	B₂	3089	3089	64.31
33	B₂	3071	3071	18.18
34	B₂	1505	1505	13.86
35	B₂	1464	1464	2.32
36	B₂	1441	1441	9.82
37	B₂	1408	1408	27.62
38	B₂	1144	1144	53.76
39	B₂	1024	1024	10.20
40	B₂	979	979	15.51
41	B₂	620	620	4.37
42	B₂	307	307	12.00

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.300
C2	0.000	0.000	0.075
C3	0.000	1.302	-0.742
C4	0.000	-1.302	-0.742
C5	0.000	2.569	0.131
C6	0.000	-2.569	0.131
H7	0.879	1.279	-1.409
H8	-0.879	1.279	-1.409
H9	-0.879	-1.279	-1.409
H10	0.879	-1.279	-1.409
H11	0.000	3.472	-0.500
H12	-0.887	2.594	0.781
H13	0.887	2.594	0.781
H14	0.000	-3.472	-0.500
H15	0.887	-2.594	0.781
H16	-0.887	-2.594	0.781

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2246	2.4214	2.4214	2.8226	2.8226	3.1213	3.1213	3.1213	3.1213	3.9106	2.7895	2.7895	3.9106	2.7895	2.7895
C2	1.2246		1.5372	1.5372	2.5697	2.5697	2.1469	2.1469	2.1469	2.1469	3.5191	2.8304	2.8304	3.5191	2.8304	2.8304
C3	2.4214	1.5372		2.6042	1.5384	3.9683	1.1038	1.1038	2.8067	2.8067	2.1830	2.1850	2.1850	4.7799	4.2757	4.2757
C4	2.4214	1.5372	2.6042		3.9683	1.5384	2.8067	2.8067	1.1038	1.1038	4.7799	4.2757	4.2757	2.1830	2.1850	2.1850
C5	2.8226	2.5697	1.5384	3.9683		5.1383	2.1927	2.1927	4.2364	4.2364	1.1013	1.1001	1.1001	6.0737	5.2785	5.2785
C6	2.8226	2.5697	3.9683	1.5384	5.1383		4.2364	4.2364	2.1927	2.1927	6.0737	5.2785	5.2785	1.1013	1.1001	1.1001
H7	3.1213	2.1469	1.1038	2.8067	2.1927	4.2364		1.7587	3.1035	2.5571	2.5314	3.1054	2.5544	4.9156	4.4484	4.7862
H8	3.1213	2.1469	1.1038	2.8067	2.1927	4.2364	1.7587		2.5571	3.1035	2.5314	2.5544	3.1054	4.9156	4.7862	4.4484
H9	3.1213	2.1469	2.8067	1.1038	4.2364	2.1927	3.1035	2.5571		1.7587	4.9156	4.4484	4.7862	2.5314	3.1054	2.5544
H10	3.1213	2.1469	2.8067	1.1038	4.2364	2.1927	2.5571	3.1035	1.7587		4.9156	4.7862	4.4484	2.5314	2.5544	3.1054
H11	3.9106	3.5191	2.1830	4.7799	1.1013	6.0737	2.5314	2.5314	4.9156	4.9156		1.7889	1.7889	6.9434	6.2623	6.2623
H12	2.7895	2.8304	2.1850	4.2757	1.1001	5.2785	3.1054	2.5544	4.4484	4.7862	1.7889		1.7734	6.2623	5.4818	5.1871
H13	2.7895	2.8304	2.1850	4.2757	1.1001	5.2785	2.5544	3.1054	4.7862	4.4484	1.7889	1.7734		6.2623	5.1871	5.4818
H14	3.9106	3.5191	4.7799	2.1830	6.0737	1.1013	4.9156	4.9156	2.5314	2.5314	6.9434	6.2623	6.2623		1.7889	1.7889
H15	2.7895	2.8304	4.2757	2.1850	5.2785	1.1001	4.4484	4.7862	3.1054	2.5544	6.2623	5.4818	5.1871	1.7889		1.7734
H16	2.7895	2.8304	4.2757	2.1850	5.2785	1.1001	4.7862	4.4484	2.5544	3.1054	6.2623	5.1871	5.4818	1.7889	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.105	O1	C2	C4	122.105
C2	C3	C5	113.344	C2	C3	H7	107.635
C2	C3	H8	107.635	C2	C4	C6	113.344
C2	C4	H9	107.635	C2	C4	H10	107.635
C3	C2	C4	115.790	C3	C5	H11	110.491
C3	C5	H12	110.715	C3	C5	H13	110.715
C4	C6	H14	110.491	C4	C6	H15	110.715
C4	C6	H16	110.715	C5	C3	H7	111.108
C5	C3	H8	111.108	C6	C4	H9	111.108
C6	C4	H10	111.108	H7	C3	H8	105.629
H9	C4	H10	105.629	H11	C5	H12	108.708
H11	C5	H13	108.708	H12	C5	H13	107.415
H14	C6	H15	108.708	H14	C6	H16	108.708
H15	C6	H16	107.415

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

using model chemistry: wB97X-D/CEP-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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Number	Element	Mulliken
1	O	-0.079
2	C	-0.285
3	C	-0.123
4	C	-0.123
5	C	-0.396
6	C	-0.396
7	H	0.123
8	H	0.123
9	H	0.123
10	H	0.123
11	H	0.163
12	H	0.147
13	H	0.147
14	H	0.163
15	H	0.147
16	H	0.147

<r²>	179.220
(<r²>)^1/2	13.387

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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