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	hartrees
Energy at 0K	-271.435963
Energy at 298.15K
HF Energy	-271.435963
Nuclear repulsion energy	237.398144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	3054	22.90
2	A₁	2988	2971	3.19
3	A₁	2957	2940	27.48
4	A₁	1739	1729	106.97
5	A₁	1422	1414	5.28
6	A₁	1382	1374	11.69
7	A₁	1345	1337	11.57
8	A₁	1287	1280	9.67
9	A₁	1085	1078	0.64
10	A₁	1001	995	2.34
11	A₁	765	760	2.73
12	A₁	401	398	0.45
13	A₁	189	188	0.51
14	A₂	3072	3054	0.00
15	A₂	2980	2963	0.00
16	A₂	1412	1404	0.00
17	A₂	1203	1196	0.00
18	A₂	952	946	0.00
19	A₂	678	674	0.00
20	A₂	200	199	0.00
21	A₂	21i	21i	0.00
22	B₁	3073	3055	32.59
23	B₁	2990	2973	17.98
24	B₁	1412	1404	13.50
25	B₁	1246	1239	0.48
26	B₁	1084	1078	0.43
27	B₁	792	787	11.48
28	B₁	453	450	0.64
29	B₁	172	171	0.26
30	B₁	63	63	0.13
31	B₂	3072	3054	12.51
32	B₂	2987	2970	41.29
33	B₂	2948	2931	14.95
34	B₂	1422	1414	14.76
35	B₂	1366	1358	1.38
36	B₂	1343	1336	0.10
37	B₂	1329	1321	37.77
38	B₂	1104	1097	55.61
39	B₂	975	969	32.51
40	B₂	956	951	6.84
41	B₂	603	600	2.08
42	B₂	299	297	12.97

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.292
C2	0.000	0.000	0.065
C3	0.000	1.300	-0.736
C4	0.000	-1.300	-0.736
C5	0.000	2.555	0.132
C6	0.000	-2.555	0.132
H7	0.880	1.277	-1.418
H8	-0.880	1.277	-1.418
H9	-0.880	-1.277	-1.418
H10	0.880	-1.277	-1.418
H11	0.000	3.471	-0.491
H12	-0.889	2.579	0.792
H13	0.889	2.579	0.792
H14	0.000	-3.471	-0.491
H15	0.889	-2.579	0.792
H16	-0.889	-2.579	0.792

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2263	2.4087	2.4087	2.8058	2.8058	3.1222	3.1222	3.1222	3.1222	3.9017	2.7737	2.7737	3.9017	2.7737	2.7737
C2	1.2263		1.5273	1.5273	2.5560	2.5560	2.1461	2.1461	2.1461	2.1461	3.5150	2.8235	2.8235	3.5150	2.8235	2.8235
C3	2.4087	1.5273		2.6004	1.5260	3.9519	1.1139	1.1139	2.8072	2.8072	2.1843	2.1822	2.1822	4.7772	4.2634	4.2634
C4	2.4087	1.5273	2.6004		3.9519	1.5260	2.8072	2.8072	1.1139	1.1139	4.7772	4.2634	4.2634	2.1843	2.1822	2.1822
C5	2.8058	2.5560	1.5260	3.9519		5.1102	2.1939	2.1939	4.2263	4.2263	1.1076	1.1076	1.1076	6.0580	5.2525	5.2525
C6	2.8058	2.5560	3.9519	1.5260	5.1102		4.2263	4.2263	2.1939	2.1939	6.0580	5.2525	5.2525	1.1076	1.1076	1.1076
H7	3.1222	2.1461	1.1139	2.8072	2.1939	4.2263		1.7604	3.1014	2.5534	2.5394	3.1167	2.5657	4.9166	4.4446	4.7839
H8	3.1222	2.1461	1.1139	2.8072	2.1939	4.2263	1.7604		2.5534	3.1014	2.5394	2.5657	3.1167	4.9166	4.7839	4.4446
H9	3.1222	2.1461	2.8072	1.1139	4.2263	2.1939	3.1014	2.5534		1.7604	4.9166	4.4446	4.7839	2.5394	3.1167	2.5657
H10	3.1222	2.1461	2.8072	1.1139	4.2263	2.1939	2.5534	3.1014	1.7604		4.9166	4.7839	4.4446	2.5394	2.5657	3.1167
H11	3.9017	3.5150	2.1843	4.7772	1.1076	6.0580	2.5394	2.5394	4.9166	4.9166		1.7976	1.7976	6.9415	6.2482	6.2482
H12	2.7737	2.8235	2.1822	4.2634	1.1076	5.2525	3.1167	2.5657	4.4446	4.7839	1.7976		1.7785	6.2482	5.4566	5.1587
H13	2.7737	2.8235	2.1822	4.2634	1.1076	5.2525	2.5657	3.1167	4.7839	4.4446	1.7976	1.7785		6.2482	5.1587	5.4566
H14	3.9017	3.5150	4.7772	2.1843	6.0580	1.1076	4.9166	4.9166	2.5394	2.5394	6.9415	6.2482	6.2482		1.7976	1.7976
H15	2.7737	2.8235	4.2634	2.1822	5.2525	1.1076	4.4446	4.7839	3.1167	2.5657	6.2482	5.4566	5.1587	1.7976		1.7785
H16	2.7737	2.8235	4.2634	2.1822	5.2525	1.1076	4.7839	4.4446	2.5657	3.1167	6.2482	5.1587	5.4566	1.7976	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.647	O1	C2	C4	121.647
C2	C3	C5	113.672	C2	C3	H7	107.664
C2	C3	H8	107.664	C2	C4	C6	113.672
C2	C4	H9	107.664	C2	C4	H10	107.664
C3	C2	C4	116.705	C3	C5	H11	111.081
C3	C5	H12	110.913	C3	C5	H13	110.913
C4	C6	H14	111.081	C4	C6	H15	110.913
C4	C6	H16	110.913	C5	C3	H7	111.459
C5	C3	H8	111.459	C6	C4	H9	111.459
C6	C4	H10	111.459	H7	C3	H8	104.407
H9	C4	H10	104.407	H11	C5	H12	108.487
H11	C5	H13	108.487	H12	C5	H13	106.816
H14	C6	H15	108.487	H14	C6	H16	108.487
H15	C6	H16	106.816

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

using model chemistry: PBEPBEultrafine/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	-0.186
2	C	0.029
3	C	-0.086
4	C	-0.086
5	C	-0.034
6	C	-0.034
7	H	0.044
8	H	0.044
9	H	0.044
10	H	0.044
11	H	0.024
12	H	0.043
13	H	0.043
14	H	0.024
15	H	0.043
16	H	0.043

<r²>	217.125
(<r²>)^1/2	14.735

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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