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	hartrees
Energy at 0K	-271.109209
Energy at 298.15K
HF Energy	-270.122753
Nuclear repulsion energy	239.269495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	2997	33.31
2	A₁	3085	2924	0.89
3	A₁	3073	2913	29.13
4	A₁	1848	1752	103.12
5	A₁	1528	1449	6.47
6	A₁	1501	1423	10.76
7	A₁	1456	1380	8.91
8	A₁	1395	1322	3.32
9	A₁	1144	1085	1.61
10	A₁	1041	987	1.90
11	A₁	805	763	1.04
12	A₁	414	393	0.44
13	A₁	199	189	0.56
14	A₂	3169	3004	0.00
15	A₂	3099	2938	0.00
16	A₂	1521	1442	0.00
17	A₂	1285	1218	0.00
18	A₂	1017	965	0.00
19	A₂	736	697	0.00
20	A₂	228	216	0.00
21	A₂	66i	63i	0.00
22	B₁	3169	3004	52.72
23	B₁	3109	2948	19.41
24	B₁	1521	1442	11.26
25	B₁	1326	1257	2.06
26	B₁	1171	1110	0.14
27	B₁	838	795	5.08
28	B₁	462	438	0.25
29	B₁	214	203	0.32
30	B₁	57	54	0.30
31	B₂	3161	2997	15.70
32	B₂	3084	2924	42.38
33	B₂	3064	2905	10.67
34	B₂	1529	1449	9.76
35	B₂	1489	1411	0.82
36	B₂	1457	1381	0.43
37	B₂	1433	1358	28.20
38	B₂	1171	1110	53.28
39	B₂	1041	987	10.40
40	B₂	987	935	15.69
41	B₂	642	609	5.81
42	B₂	317	300	10.71

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.284
C2	0.000	0.000	0.075
C3	0.000	1.289	-0.731
C4	0.000	-1.289	-0.731
C5	0.000	2.546	0.128
C6	0.000	-2.546	0.128
H7	0.873	1.266	-1.392
H8	-0.873	1.266	-1.392
H9	-0.873	-1.266	-1.392
H10	0.873	-1.266	-1.392
H11	0.000	3.437	-0.501
H12	-0.879	2.575	0.772
H13	0.879	2.575	0.772
H14	0.000	-3.437	-0.501
H15	0.879	-2.575	0.772
H16	-0.879	-2.575	0.772

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2091	2.3921	2.3921	2.7955	2.7955	3.0857	3.0857	3.0857	3.0857	3.8727	2.7686	2.7686	3.8727	2.7686	2.7686
C2	1.2091		1.5201	1.5201	2.5461	2.5461	2.1247	2.1247	2.1247	2.1247	3.4846	2.8087	2.8087	3.4846	2.8087	2.8087
C3	2.3921	1.5201		2.5775	1.5227	3.9295	1.0950	1.0950	2.7790	2.7790	2.1602	2.1649	2.1649	4.7310	4.2379	4.2379
C4	2.3921	1.5201	2.5775		3.9295	1.5227	2.7790	2.7790	1.0950	1.0950	4.7310	4.2379	4.2379	2.1602	2.1649	2.1649
C5	2.7955	2.5461	1.5227	3.9295		5.0911	2.1705	2.1705	4.1949	4.1949	1.0911	1.0900	1.0900	6.0152	5.2350	5.2350
C6	2.7955	2.5461	3.9295	1.5227	5.0911		4.1949	4.1949	2.1705	2.1705	6.0152	5.2350	5.2350	1.0911	1.0900	1.0900
H7	3.0857	2.1247	1.0950	2.7790	2.1705	4.1949		1.7468	3.0753	2.5311	2.5038	3.0767	2.5286	4.8648	4.4077	4.7434
H8	3.0857	2.1247	1.0950	2.7790	2.1705	4.1949	1.7468		2.5311	3.0753	2.5038	2.5286	3.0767	4.8648	4.7434	4.4077
H9	3.0857	2.1247	2.7790	1.0950	4.1949	2.1705	3.0753	2.5311		1.7468	4.8648	4.4077	4.7434	2.5038	3.0767	2.5286
H10	3.0857	2.1247	2.7790	1.0950	4.1949	2.1705	2.5311	3.0753	1.7468		4.8648	4.7434	4.4077	2.5038	2.5286	3.0767
H11	3.8727	3.4846	2.1602	4.7310	1.0911	6.0152	2.5038	2.5038	4.8648	4.8648		1.7711	1.7711	6.8733	6.2074	6.2074
H12	2.7686	2.8087	2.1649	4.2379	1.0900	5.2350	3.0767	2.5286	4.4077	4.7434	1.7711		1.7588	6.2074	5.4417	5.1496
H13	2.7686	2.8087	2.1649	4.2379	1.0900	5.2350	2.5286	3.0767	4.7434	4.4077	1.7711	1.7588		6.2074	5.1496	5.4417
H14	3.8727	3.4846	4.7310	2.1602	6.0152	1.0911	4.8648	4.8648	2.5038	2.5038	6.8733	6.2074	6.2074		1.7711	1.7711
H15	2.7686	2.8087	4.2379	2.1649	5.2350	1.0900	4.4077	4.7434	3.0767	2.5286	6.2074	5.4417	5.1496	1.7711		1.7588
H16	2.7686	2.8087	4.2379	2.1649	5.2350	1.0900	4.7434	4.4077	2.5286	3.0767	6.2074	5.1496	5.4417	1.7711	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.028	O1	C2	C4	122.028
C2	C3	C5	113.598	C2	C3	H7	107.562
C2	C3	H8	107.562	C2	C4	C6	113.598
C2	C4	H9	107.562	C2	C4	H10	107.562
C3	C2	C4	115.943	C3	C5	H11	110.381
C3	C5	H12	110.821	C3	C5	H13	110.821
C4	C6	H14	110.381	C4	C6	H15	110.821
C4	C6	H16	110.821	C5	C3	H7	110.967
C5	C3	H8	110.967	C6	C4	H9	110.967
C6	C4	H10	110.967	H7	C3	H8	105.802
H9	C4	H10	105.802	H11	C5	H12	108.585
H11	C5	H13	108.585	H12	C5	H13	107.557
H14	C6	H15	108.585	H14	C6	H16	108.585
H15	C6	H16	107.557

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

using model chemistry: CCD/TZVP

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

using model chemistry: CCD/TZVP

States and conformations

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