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	hartrees
Energy at 0K	-271.447416
Energy at 298.15K
HF Energy	-271.447416
Nuclear repulsion energy	237.192792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	3038	26.61
2	A₁	2994	2960	3.05
3	A₁	2963	2930	28.49
4	A₁	1727	1707	124.22
5	A₁	1455	1438	7.85
6	A₁	1413	1397	19.53
7	A₁	1368	1352	14.59
8	A₁	1301	1286	8.94
9	A₁	1086	1074	1.33
10	A₁	1002	990	2.75
11	A₁	763	754	3.22
12	A₁	400	395	0.44
13	A₁	188	186	0.95
14	A₂	3077	3042	0.00
15	A₂	2986	2952	0.00
16	A₂	1446	1430	0.00
17	A₂	1217	1203	0.00
18	A₂	964	953	0.00
19	A₂	685	677	0.00
20	A₂	193	191	0.00
21	A₂	25	25	0.00
22	B₁	3077	3042	37.81
23	B₁	2997	2963	16.27
24	B₁	1446	1430	18.70
25	B₁	1261	1246	1.06
26	B₁	1096	1083	0.55
27	B₁	797	788	10.81
28	B₁	451	446	0.31
29	B₁	172	170	0.19
30	B₁	68	67	0.26
31	B₂	3072	3037	12.42
32	B₂	2994	2960	49.97
33	B₂	2954	2920	14.47
34	B₂	1454	1438	13.26
35	B₂	1398	1382	3.41
36	B₂	1367	1352	2.53
37	B₂	1335	1320	37.69
38	B₂	1105	1092	53.96
39	B₂	976	965	15.27
40	B₂	951	940	23.00
41	B₂	601	594	1.34
42	B₂	294	291	11.58

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.301
C2	0.000	0.000	0.072
C3	0.000	1.299	-0.733
C4	0.000	-1.299	-0.733
C5	0.000	2.565	0.125
C6	0.000	-2.565	0.125
H7	0.877	1.274	-1.409
H8	-0.877	1.274	-1.409
H9	-0.877	-1.274	-1.409
H10	0.877	-1.274	-1.409
H11	0.000	3.466	-0.510
H12	-0.886	2.598	0.778
H13	0.886	2.598	0.778
H14	0.000	-3.466	-0.510
H15	0.886	-2.598	0.778
H16	-0.886	-2.598	0.778

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2294	2.4139	2.4139	2.8220	2.8220	3.1210	3.1210	3.1210	3.1210	3.9107	2.7946	2.7946	3.9107	2.7946	2.7946
C2	1.2294		1.5285	1.5285	2.5655	2.5655	2.1417	2.1417	2.1417	2.1417	3.5145	2.8346	2.8346	3.5145	2.8346	2.8346
C3	2.4139	1.5285		2.5989	1.5286	3.9584	1.1079	1.1079	2.8018	2.8018	2.1780	2.1806	2.1806	4.7707	4.2733	4.2733
C4	2.4139	1.5285	2.5989		3.9584	1.5286	2.8018	2.8018	1.1079	1.1079	4.7707	4.2733	4.2733	2.1780	2.1806	2.1806
C5	2.8220	2.5655	1.5286	3.9584		5.1299	2.1882	2.1882	4.2262	4.2262	1.1019	1.1014	1.1014	6.0642	5.2794	5.2794
C6	2.8220	2.5655	3.9584	1.5286	5.1299		4.2262	4.2262	2.1882	2.1882	6.0642	5.2794	5.2794	1.1019	1.1014	1.1014
H7	3.1210	2.1417	1.1079	2.8018	2.1882	4.2262		1.7542	3.0937	2.5482	2.5264	3.1059	2.5571	4.9038	4.4476	4.7843
H8	3.1210	2.1417	1.1079	2.8018	2.1882	4.2262	1.7542		2.5482	3.0937	2.5264	2.5571	3.1059	4.9038	4.7843	4.4476
H9	3.1210	2.1417	2.8018	1.1079	4.2262	2.1882	3.0937	2.5482		1.7542	4.9038	4.4476	4.7843	2.5264	3.1059	2.5571
H10	3.1210	2.1417	2.8018	1.1079	4.2262	2.1882	2.5482	3.0937	1.7542		4.9038	4.7843	4.4476	2.5264	2.5571	3.1059
H11	3.9107	3.5145	2.1780	4.7707	1.1019	6.0642	2.5264	2.5264	4.9038	4.9038		1.7878	1.7878	6.9320	6.2626	6.2626
H12	2.7946	2.8346	2.1806	4.2733	1.1014	5.2794	3.1059	2.5571	4.4476	4.7843	1.7878		1.7717	6.2626	5.4904	5.1968
H13	2.7946	2.8346	2.1806	4.2733	1.1014	5.2794	2.5571	3.1059	4.7843	4.4476	1.7878	1.7717		6.2626	5.1968	5.4904
H14	3.9107	3.5145	4.7707	2.1780	6.0642	1.1019	4.9038	4.9038	2.5264	2.5264	6.9320	6.2626	6.2626		1.7878	1.7878
H15	2.7946	2.8346	4.2733	2.1806	5.2794	1.1014	4.4476	4.7843	3.1059	2.5571	6.2626	5.4904	5.1968	1.7878		1.7717
H16	2.7946	2.8346	4.2733	2.1806	5.2794	1.1014	4.7843	4.4476	2.5571	3.1059	6.2626	5.1968	5.4904	1.7878	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.772	O1	C2	C4	121.772
C2	C3	C5	114.109	C2	C3	H7	107.580
C2	C3	H8	107.580	C2	C4	C6	114.109
C2	C4	H9	107.580	C2	C4	H10	107.580
C3	C2	C4	116.455	C3	C5	H11	110.735
C3	C5	H12	110.978	C3	C5	H13	110.978
C4	C6	H14	110.735	C4	C6	H15	110.978
C4	C6	H16	110.978	C5	C3	H7	111.187
C5	C3	H8	111.187	C6	C4	H9	111.187
C6	C4	H10	111.187	H7	C3	H8	104.679
H9	C4	H10	104.679	H11	C5	H12	108.470
H11	C5	H13	108.470	H12	C5	H13	107.084
H14	C6	H15	108.470	H14	C6	H16	108.470
H15	C6	H16	107.084

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

using model chemistry: PBEPBE/6-31+G**

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	-0.367
2	C	0.119
3	C	-0.059
4	C	-0.059
5	C	-0.724
6	C	-0.724
7	H	0.183
8	H	0.183
9	H	0.183
10	H	0.183
11	H	0.164
12	H	0.188
13	H	0.188
14	H	0.164
15	H	0.188
16	H	0.188

<r²>	218.415
(<r²>)^1/2	14.779

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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