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	hartrees
Energy at 0K	-271.719959
Energy at 298.15K
HF Energy	-271.719959
Nuclear repulsion energy	238.176663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	3015	36.48
2	A₁	2995	2949	2.41
3	A₁	2968	2923	32.14
4	A₁	1722	1696	126.47
5	A₁	1471	1448	5.64
6	A₁	1429	1407	18.86
7	A₁	1385	1364	7.93
8	A₁	1323	1303	9.72
9	A₁	1091	1074	2.50
10	A₁	1003	987	1.17
11	A₁	760	748	2.89
12	A₁	401	395	0.59
13	A₁	190	188	0.96
14	A₂	3068	3021	0.00
15	A₂	2982	2936	0.00
16	A₂	1463	1440	0.00
17	A₂	1240	1221	0.00
18	A₂	983	968	0.00
19	A₂	692	681	0.00
20	A₂	191	188	0.00
21	A₂	38i	37i	0.00
22	B₁	3068	3021	52.51
23	B₁	2994	2948	19.51
24	B₁	1463	1441	13.06
25	B₁	1286	1266	0.53
26	B₁	1115	1098	0.13
27	B₁	808	796	8.56
28	B₁	453	446	0.02
29	B₁	172	169	0.30
30	B₁	60	59	0.29
31	B₂	3062	3015	13.93
32	B₂	2994	2949	56.50
33	B₂	2958	2913	16.84
34	B₂	1470	1448	9.55
35	B₂	1415	1394	2.99
36	B₂	1385	1364	2.14
37	B₂	1345	1325	25.56
38	B₂	1111	1094	59.64
39	B₂	985	970	14.31
40	B₂	941	927	29.51
41	B₂	603	594	1.69
42	B₂	303	299	11.49

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.301
C2	0.000	0.000	0.084
C3	0.000	1.292	-0.727
C4	0.000	-1.292	-0.727
C5	0.000	2.562	0.116
C6	0.000	-2.562	0.116
H7	0.871	1.260	-1.397
H8	-0.871	1.260	-1.397
H9	-0.871	-1.260	-1.397
H10	0.871	-1.260	-1.397
H11	0.000	3.450	-0.524
H12	-0.880	2.600	0.763
H13	0.880	2.600	0.763
H14	0.000	-3.450	-0.524
H15	0.880	-2.600	0.763
H16	-0.880	-2.600	0.763

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2170	2.4049	2.4049	2.8228	2.8228	3.1028	3.1028	3.1028	3.1028	3.9027	2.7977	2.7977	3.9027	2.7977	2.7977
C2	1.2170		1.5254	1.5254	2.5621	2.5621	2.1308	2.1308	2.1308	2.1308	3.5028	2.8281	2.8281	3.5028	2.8281	2.8281
C3	2.4049	1.5254		2.5831	1.5248	3.9447	1.0993	1.0993	2.7778	2.7778	2.1677	2.1701	2.1701	4.7456	4.2596	4.2596
C4	2.4049	1.5254	2.5831		3.9447	1.5248	2.7778	2.7778	1.0993	1.0993	4.7456	4.2596	4.2596	2.1677	2.1701	2.1701
C5	2.8228	2.5621	1.5248	3.9447		5.1239	2.1781	2.1781	4.2016	4.2016	1.0942	1.0933	1.0933	6.0455	5.2767	5.2767
C6	2.8228	2.5621	3.9447	1.5248	5.1239		4.2016	4.2016	2.1781	2.1781	6.0455	5.2767	5.2767	1.0942	1.0933	1.0933
H7	3.1028	2.1308	1.0993	2.7778	2.1781	4.2016		1.7422	3.0631	2.5194	2.5135	3.0873	2.5424	4.8682	4.4235	4.7576
H8	3.1028	2.1308	1.0993	2.7778	2.1781	4.2016	1.7422		2.5194	3.0631	2.5135	2.5424	3.0873	4.8682	4.7576	4.4235
H9	3.1028	2.1308	2.7778	1.0993	4.2016	2.1781	3.0631	2.5194		1.7422	4.8682	4.4235	4.7576	2.5135	3.0873	2.5424
H10	3.1028	2.1308	2.7778	1.0993	4.2016	2.1781	2.5194	3.0631	1.7422		4.8682	4.7576	4.4235	2.5135	2.5424	3.0873
H11	3.9027	3.5028	2.1677	4.7456	1.0942	6.0455	2.5135	2.5135	4.8682	4.8682		1.7755	1.7755	6.8993	6.2478	6.2478
H12	2.7977	2.8281	2.1701	4.2596	1.0933	5.2767	3.0873	2.5424	4.4235	4.7576	1.7755		1.7608	6.2478	5.4908	5.2008
H13	2.7977	2.8281	2.1701	4.2596	1.0933	5.2767	2.5424	3.0873	4.7576	4.4235	1.7755	1.7608		6.2478	5.2008	5.4908
H14	3.9027	3.5028	4.7456	2.1677	6.0455	1.0942	4.8682	4.8682	2.5135	2.5135	6.8993	6.2478	6.2478		1.7755	1.7755
H15	2.7977	2.8281	4.2596	2.1701	5.2767	1.0933	4.4235	4.7576	3.0873	2.5424	6.2478	5.4908	5.2008	1.7755		1.7608
H16	2.7977	2.8281	4.2596	2.1701	5.2767	1.0933	4.7576	4.4235	2.5424	3.0873	6.2478	5.2008	5.4908	1.7755	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.145	O1	C2	C4	122.145
C2	C3	C5	114.278	C2	C3	H7	107.437
C2	C3	H8	107.437	C2	C4	C6	114.278
C2	C4	H9	107.437	C2	C4	H10	107.437
C3	C2	C4	115.711	C3	C5	H11	110.645
C3	C5	H12	110.895	C3	C5	H13	110.895
C4	C6	H14	110.645	C4	C6	H15	110.895
C4	C6	H16	110.895	C5	C3	H7	111.168
C5	C3	H8	111.168	C6	C4	H9	111.168
C6	C4	H10	111.168	H7	C3	H8	104.825
H9	C4	H10	104.825	H11	C5	H12	108.511
H11	C5	H13	108.511	H12	C5	H13	107.271
H14	C6	H15	108.511	H14	C6	H16	108.511
H15	C6	H16	107.271

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.804
2	C	0.873
3	C	-0.167
4	C	-0.167
5	C	-0.512
6	C	-0.512
7	H	0.119
8	H	0.119
9	H	0.119
10	H	0.119
11	H	0.109
12	H	0.149
13	H	0.149
14	H	0.109
15	H	0.149
16	H	0.149

<r²>	217.104
(<r²>)^1/2	14.734

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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