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	hartrees
Energy at 0K	-271.679030
Energy at 298.15K
HF Energy	-271.679030
Nuclear repulsion energy	236.055732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3039	3033	34.52
2	A₁	2973	2967	1.72
3	A₁	2945	2940	32.18
4	A₁	1683	1680	119.63
5	A₁	1435	1432	6.30
6	A₁	1401	1399	17.05
7	A₁	1355	1352	8.13
8	A₁	1295	1292	8.33
9	A₁	1072	1070	2.10
10	A₁	988	986	1.34
11	A₁	748	746	2.47
12	A₁	394	393	0.61
13	A₁	188	188	0.98
14	A₂	3045	3039	0.00
15	A₂	2958	2952	0.00
16	A₂	1427	1424	0.00
17	A₂	1214	1212	0.00
18	A₂	961	960	0.00
19	A₂	681	679	0.00
20	A₂	185	185	0.00
21	A₂	15	15	0.00
22	B₁	3045	3039	50.59
23	B₁	2970	2964	20.89
24	B₁	1427	1424	12.46
25	B₁	1258	1256	0.73
26	B₁	1092	1090	0.13
27	B₁	792	790	7.50
28	B₁	450	450	0.01
29	B₁	167	167	0.27
30	B₁	65	65	0.30
31	B₂	3038	3033	13.01
32	B₂	2972	2967	53.63
33	B₂	2934	2929	15.41
34	B₂	1435	1432	10.22
35	B₂	1389	1386	2.62
36	B₂	1354	1352	2.05
37	B₂	1318	1315	24.45
38	B₂	1095	1093	56.41
39	B₂	968	966	13.19
40	B₂	930	928	27.97
41	B₂	593	592	1.85
42	B₂	294	294	11.45

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.308
C2	0.000	0.000	0.078
C3	0.000	1.305	-0.733
C4	0.000	-1.305	-0.733
C5	0.000	2.585	0.121
C6	0.000	-2.585	0.121
H7	0.880	1.279	-1.409
H8	-0.880	1.279	-1.409
H9	-0.880	-1.279	-1.409
H10	0.880	-1.279	-1.409
H11	0.000	3.480	-0.527
H12	-0.890	2.625	0.774
H13	0.890	2.625	0.774
H14	0.000	-3.480	-0.527
H15	0.890	-2.625	0.774
H16	-0.890	-2.625	0.774

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2307	2.4227	2.4227	2.8443	2.8443	3.1293	3.1293	3.1293	3.1293	3.9341	2.8229	2.8229	3.9341	2.8229	2.8229
C2	1.2307		1.5364	1.5364	2.5851	2.5851	2.1493	2.1493	2.1493	2.1493	3.5318	2.8578	2.8578	3.5318	2.8578	2.8578
C3	2.4227	1.5364		2.6109	1.5379	3.9827	1.1098	1.1098	2.8128	2.8128	2.1838	2.1912	2.1912	4.7895	4.3022	4.3022
C4	2.4227	1.5364	2.6109		3.9827	1.5379	2.8128	2.8128	1.1098	1.1098	4.7895	4.3022	4.3022	2.1838	2.1912	2.1912
C5	2.8443	2.5851	1.5379	3.9827		5.1694	2.1951	2.1951	4.2478	4.2478	1.1051	1.1040	1.1040	6.0988	5.3253	5.3253
C6	2.8443	2.5851	3.9827	1.5379	5.1694		4.2478	4.2478	2.1951	2.1951	6.0988	5.3253	5.3253	1.1051	1.1040	1.1040
H7	3.1293	2.1493	1.1098	2.8128	2.1951	4.2478		1.7594	3.1050	2.5584	2.5283	3.1152	2.5639	4.9191	4.4728	4.8101
H8	3.1293	2.1493	1.1098	2.8128	2.1951	4.2478	1.7594		2.5584	3.1050	2.5283	2.5639	3.1152	4.9191	4.8101	4.4728
H9	3.1293	2.1493	2.8128	1.1098	4.2478	2.1951	3.1050	2.5584		1.7594	4.9191	4.4728	4.8101	2.5283	3.1152	2.5639
H10	3.1293	2.1493	2.8128	1.1098	4.2478	2.1951	2.5584	3.1050	1.7594		4.9191	4.8101	4.4728	2.5283	2.5639	3.1152
H11	3.9341	3.5318	2.1838	4.7895	1.1051	6.0988	2.5283	2.5283	4.9191	4.9191		1.7927	1.7927	6.9592	6.3048	6.3048
H12	2.8229	2.8578	2.1912	4.3022	1.1040	5.3253	3.1152	2.5639	4.4728	4.8101	1.7927		1.7793	6.3048	5.5435	5.2502
H13	2.8229	2.8578	2.1912	4.3022	1.1040	5.3253	2.5639	3.1152	4.8101	4.4728	1.7927	1.7793		6.3048	5.2502	5.5435
H14	3.9341	3.5318	4.7895	2.1838	6.0988	1.1051	4.9191	4.9191	2.5283	2.5283	6.9592	6.3048	6.3048		1.7927	1.7927
H15	2.8229	2.8578	4.3022	2.1912	5.3253	1.1040	4.4728	4.8101	3.1152	2.5639	6.3048	5.5435	5.2502	1.7927		1.7793
H16	2.8229	2.8578	4.3022	2.1912	5.3253	1.1040	4.8101	4.4728	2.5639	3.1152	6.3048	5.2502	5.5435	1.7927	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.825	O1	C2	C4	121.825
C2	C3	C5	114.460	C2	C3	H7	107.527
C2	C3	H8	107.527	C2	C4	C6	114.460
C2	C4	H9	107.527	C2	C4	H10	107.527
C3	C2	C4	116.351	C3	C5	H11	110.363
C3	C5	H12	111.009	C3	C5	H13	111.009
C4	C6	H14	110.363	C4	C6	H15	111.009
C4	C6	H16	111.009	C5	C3	H7	110.966
C5	C3	H8	110.966	C6	C4	H9	110.966
C6	C4	H10	110.966	H7	C3	H8	104.872
H9	C4	H10	104.872	H11	C5	H12	108.487
H11	C5	H13	108.487	H12	C5	H13	107.379
H14	C6	H15	108.487	H14	C6	H16	108.487
H15	C6	H16	107.379

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

using model chemistry: BLYP/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	-0.525
2	C	0.119
3	C	0.965
4	C	0.965
5	C	1.004
6	C	1.004
7	H	-0.411
8	H	-0.411
9	H	-0.411
10	H	-0.411
11	H	-0.327
12	H	-0.308
13	H	-0.308
14	H	-0.327
15	H	-0.308
16	H	-0.308

<r²>	221.128
(<r²>)^1/2	14.870

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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