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	hartrees
Energy at 0K	-49.419152
Energy at 298.15K
HF Energy	-48.844200
Nuclear repulsion energy	131.079444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3084	3010	47.27
2	A₁	2983	2911	0.01
3	A₁	2969	2898	48.25
4	A₁	1584	1546	25.72
5	A₁	1526	1489	11.40
6	A₁	1497	1462	19.76
7	A₁	1451	1416	10.21
8	A₁	1376	1343	6.88
9	A₁	1115	1088	1.87
10	A₁	1019	995	3.80
11	A₁	770	751	1.41
12	A₁	402	393	0.36
13	A₁	193	188	0.65
14	A₂	3096	3022	0.00
15	A₂	3014	2942	0.00
16	A₂	1519	1482	0.00
17	A₂	1264	1234	0.00
18	A₂	1014	989	0.00
19	A₂	745	727	0.00
20	A₂	202	197	0.00
21	A₂	50i	48i	0.00
22	B₁	3097	3023	76.59
23	B₁	3025	2952	33.06
24	B₁	1519	1482	13.66
25	B₁	1291	1260	2.93
26	B₁	1168	1140	0.81
27	B₁	821	801	7.13
28	B₁	447	436	0.01
29	B₁	196	192	0.22
30	B₁	59	57	0.29
31	B₂	3084	3010	24.76
32	B₂	2982	2910	56.50
33	B₂	2961	2890	16.27
34	B₂	1525	1488	9.14
35	B₂	1493	1457	0.25
36	B₂	1453	1418	5.31
37	B₂	1396	1362	21.11
38	B₂	1156	1129	54.36
39	B₂	1042	1017	1.08
40	B₂	955	932	17.07
41	B₂	611	596	4.85
42	B₂	307	299	11.03

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.334
C2	0.000	0.000	0.054
C3	0.000	1.324	-0.752
C4	0.000	-1.324	-0.752
C5	0.000	2.595	0.151
C6	0.000	-2.595	0.151
H7	0.886	1.315	-1.416
H8	-0.886	1.315	-1.416
H9	-0.886	-1.315	-1.416
H10	0.886	-1.315	-1.416
H11	0.000	3.503	-0.475
H12	-0.889	2.609	0.800
H13	0.889	2.609	0.800
H14	0.000	-3.503	-0.475
H15	0.889	-2.609	0.800
H16	-0.889	-2.609	0.800

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2802	2.4703	2.4703	2.8516	2.8516	3.1743	3.1743	3.1743	3.1743	3.9422	2.8076	2.8076	3.9422	2.8076	2.8076
C2	1.2802		1.5497	1.5497	2.5964	2.5964	2.1621	2.1621	2.1621	2.1621	3.5424	2.8556	2.8556	3.5424	2.8556	2.8556
C3	2.4703	1.5497		2.6478	1.5586	4.0211	1.1075	1.1075	2.8620	2.8620	2.1963	2.2022	2.2022	4.8346	4.3204	4.3204
C4	2.4703	1.5497	2.6478		4.0211	1.5586	2.8620	2.8620	1.1075	1.1075	4.8346	4.3204	4.3204	2.1963	2.2022	2.2022
C5	2.8516	2.5964	1.5586	4.0211		5.1892	2.2085	2.2085	4.3042	4.3042	1.1029	1.1012	1.1012	6.1294	5.3187	5.3187
C6	2.8516	2.5964	4.0211	1.5586	5.1892		4.3042	4.3042	2.2085	2.2085	6.1294	5.3187	5.3187	1.1029	1.1012	1.1012
H7	3.1743	2.1621	1.1075	2.8620	2.2085	4.3042		1.7725	3.1717	2.6302	2.5410	3.1204	2.5659	4.9883	4.5064	4.8436
H8	3.1743	2.1621	1.1075	2.8620	2.2085	4.3042	1.7725		2.6302	3.1717	2.5410	2.5659	3.1204	4.9883	4.8436	4.5064
H9	3.1743	2.1621	2.8620	1.1075	4.3042	2.2085	3.1717	2.6302		1.7725	4.9883	4.5064	4.8436	2.5410	3.1204	2.5659
H10	3.1743	2.1621	2.8620	1.1075	4.3042	2.2085	2.6302	3.1717	1.7725		4.9883	4.8436	4.5064	2.5410	2.5659	3.1204
H11	3.9422	3.5424	2.1963	4.8346	1.1029	6.1294	2.5410	2.5410	4.9883	4.9883		1.7931	1.7931	7.0055	6.3062	6.3062
H12	2.8076	2.8556	2.2022	4.3204	1.1012	5.3187	3.1204	2.5659	4.5064	4.8436	1.7931		1.7790	6.3062	5.5127	5.2178
H13	2.8076	2.8556	2.2022	4.3204	1.1012	5.3187	2.5659	3.1204	4.8436	4.5064	1.7931	1.7790		6.3062	5.2178	5.5127
H14	3.9422	3.5424	4.8346	2.1963	6.1294	1.1029	4.9883	4.9883	2.5410	2.5410	7.0055	6.3062	6.3062		1.7931	1.7931
H15	2.8076	2.8556	4.3204	2.2022	5.3187	1.1012	4.5064	4.8436	3.1204	2.5659	6.3062	5.5127	5.2178	1.7931		1.7790
H16	2.8076	2.8556	4.3204	2.2022	5.3187	1.1012	4.8436	4.5064	2.5659	3.1204	6.3062	5.2178	5.5127	1.7931	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.316	O1	C2	C4	121.316
C2	C3	C5	113.296	C2	C3	H7	107.753
C2	C3	H8	107.753	C2	C4	C6	113.296
C2	C4	H9	107.753	C2	C4	H10	107.753
C3	C2	C4	117.367	C3	C5	H11	110.041
C3	C5	H12	110.603	C3	C5	H13	110.603
C4	C6	H14	110.041	C4	C6	H15	110.603
C4	C6	H16	110.603	C5	C3	H7	110.717
C5	C3	H8	110.717	C6	C4	H9	110.717
C6	C4	H10	110.717	H7	C3	H8	106.296
H9	C4	H10	106.296	H11	C5	H12	108.889
H11	C5	H13	108.889	H12	C5	H13	107.756
H14	C6	H15	108.889	H14	C6	H16	108.889
H15	C6	H16	107.756

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

using model chemistry: MP2/CEP-121G

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: MP2/CEP-121G

States and conformations

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