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	hartrees
Energy at 0K	-271.162261
Energy at 298.15K
HF Energy	-270.121991
Nuclear repulsion energy	239.560795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3036	24.33
2	A₁	3097	2951	2.10
3	A₁	3083	2937	23.81
4	A₁	1760	1677	76.64
5	A₁	1523	1451	6.07
6	A₁	1486	1416	14.43
7	A₁	1442	1374	11.60
8	A₁	1375	1310	5.51
9	A₁	1140	1086	1.29
10	A₁	1039	990	2.21
11	A₁	800	762	2.17
12	A₁	415	396	0.38
13	A₁	199	190	0.58
14	A₂	3193	3042	0.00
15	A₂	3118	2970	0.00
16	A₂	1517	1445	0.00
17	A₂	1276	1216	0.00
18	A₂	1006	959	0.00
19	A₂	729	695	0.00
20	A₂	230	219	0.00
21	A₂	72i	68i	0.00
22	B₁	3193	3042	39.23
23	B₁	3128	2980	14.64
24	B₁	1517	1445	13.70
25	B₁	1316	1254	1.99
26	B₁	1158	1104	0.32
27	B₁	835	795	6.19
28	B₁	455	434	0.02
29	B₁	214	204	0.26
30	B₁	56	53	0.25
31	B₂	3187	3036	13.54
32	B₂	3097	2950	40.15
33	B₂	3074	2929	9.48
34	B₂	1523	1451	10.44
35	B₂	1473	1403	1.41
36	B₂	1442	1374	0.22
37	B₂	1412	1345	34.51
38	B₂	1164	1109	50.66
39	B₂	1032	983	11.67
40	B₂	989	943	17.59
41	B₂	635	605	3.35
42	B₂	315	300	10.54

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.290
C2	0.000	0.000	0.070
C3	0.000	1.286	-0.733
C4	0.000	-1.286	-0.733
C5	0.000	2.536	0.128
C6	0.000	-2.536	0.128
H7	0.872	1.261	-1.393
H8	-0.872	1.261	-1.393
H9	-0.872	-1.261	-1.393
H10	0.872	-1.261	-1.393
H11	0.000	3.429	-0.495
H12	-0.877	2.561	0.771
H13	0.877	2.561	0.771
H14	0.000	-3.429	-0.495
H15	0.877	-2.561	0.771
H16	-0.877	-2.561	0.771

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2195	2.3966	2.3966	2.7894	2.7894	3.0895	3.0895	3.0895	3.0895	3.8658	2.7563	2.7563	3.8658	2.7563	2.7563
C2	1.2195		1.5159	1.5159	2.5367	2.5367	2.1190	2.1190	2.1190	2.1190	3.4754	2.7964	2.7964	3.4754	2.7964	2.7964
C3	2.3966	1.5159		2.5712	1.5182	3.9174	1.0936	1.0936	2.7714	2.7714	2.1566	2.1585	2.1585	4.7207	4.2224	4.2224
C4	2.3966	1.5159	2.5712		3.9174	1.5182	2.7714	2.7714	1.0936	1.0936	4.7207	4.2224	4.2224	2.1566	2.1585	2.1585
C5	2.7894	2.5367	1.5182	3.9174		5.0721	2.1676	2.1676	4.1822	4.1822	1.0890	1.0881	1.0881	5.9976	5.2119	5.2119
C6	2.7894	2.5367	3.9174	1.5182	5.0721		4.1822	4.1822	2.1676	2.1676	5.9976	5.2119	5.2119	1.0890	1.0881	1.0881
H7	3.0895	2.1190	1.0936	2.7714	2.1676	4.1822		1.7437	3.0662	2.5221	2.5032	3.0712	2.5244	4.8542	4.3922	4.7276
H8	3.0895	2.1190	1.0936	2.7714	2.1676	4.1822	1.7437		2.5221	3.0662	2.5032	2.5244	3.0712	4.8542	4.7276	4.3922
H9	3.0895	2.1190	2.7714	1.0936	4.1822	2.1676	3.0662	2.5221		1.7437	4.8542	4.3922	4.7276	2.5032	3.0712	2.5244
H10	3.0895	2.1190	2.7714	1.0936	4.1822	2.1676	2.5221	3.0662	1.7437		4.8542	4.7276	4.3922	2.5032	2.5244	3.0712
H11	3.8658	3.4754	2.1566	4.7207	1.0890	5.9976	2.5032	2.5032	4.8542	4.8542		1.7683	1.7683	6.8582	6.1851	6.1851
H12	2.7563	2.7964	2.1585	4.2224	1.0881	5.2119	3.0712	2.5244	4.3922	4.7276	1.7683		1.7545	6.1851	5.4143	5.1221
H13	2.7563	2.7964	2.1585	4.2224	1.0881	5.2119	2.5244	3.0712	4.7276	4.3922	1.7683	1.7545		6.1851	5.1221	5.4143
H14	3.8658	3.4754	4.7207	2.1566	5.9976	1.0890	4.8542	4.8542	2.5032	2.5032	6.8582	6.1851	6.1851		1.7683	1.7683
H15	2.7563	2.7964	4.2224	2.1585	5.2119	1.0881	4.3922	4.7276	3.0712	2.5244	6.1851	5.4143	5.1221	1.7683		1.7545
H16	2.7563	2.7964	4.2224	2.1585	5.2119	1.0881	4.7276	4.3922	2.5244	3.0712	6.1851	5.1221	5.4143	1.7683	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.994	O1	C2	C4	121.994
C2	C3	C5	113.456	C2	C3	H7	107.492
C2	C3	H8	107.492	C2	C4	C6	113.456
C2	C4	H9	107.492	C2	C4	H10	107.492
C3	C2	C4	116.012	C3	C5	H11	110.540
C3	C5	H12	110.744	C3	C5	H13	110.744
C4	C6	H14	110.540	C4	C6	H15	110.744
C4	C6	H16	110.744	C5	C3	H7	111.138
C5	C3	H8	111.138	C6	C4	H9	111.138
C6	C4	H10	111.138	H7	C3	H8	105.735
H9	C4	H10	105.735	H11	C5	H12	108.631
H11	C5	H13	108.631	H12	C5	H13	107.456
H14	C6	H15	108.631	H14	C6	H16	108.631
H15	C6	H16	107.456

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

using model chemistry: MP2=FULL/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: MP2=FULL/TZVP

States and conformations

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