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	hartrees
Energy at 0K	-271.211287
Energy at 298.15K
HF Energy	-270.123167
Nuclear repulsion energy	239.666860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	2969	31.32
2	A₁	3102	2896	1.23
3	A₁	3089	2884	27.57
4	A₁	1870	1746	111.43
5	A₁	1530	1428	6.75
6	A₁	1501	1401	11.43
7	A₁	1458	1361	9.89
8	A₁	1396	1303	3.55
9	A₁	1147	1071	1.73
10	A₁	1044	975	2.06
11	A₁	809	755	1.05
12	A₁	416	388	0.45
13	A₁	199	186	0.58
14	A₂	3186	2975	0.00
15	A₂	3115	2909	0.00
16	A₂	1523	1422	0.00
17	A₂	1286	1201	0.00
18	A₂	1018	950	0.00
19	A₂	736	687	0.00
20	A₂	227	212	0.00
21	A₂	68i	63i	0.00
22	B₁	3187	2975	49.69
23	B₁	3125	2918	18.47
24	B₁	1523	1422	12.11
25	B₁	1328	1240	1.99
26	B₁	1173	1095	0.15
27	B₁	840	785	5.56
28	B₁	463	433	0.21
29	B₁	213	199	0.33
30	B₁	58	54	0.31
31	B₂	3180	2969	15.37
32	B₂	3101	2896	40.87
33	B₂	3081	2876	11.19
34	B₂	1530	1429	10.48
35	B₂	1489	1390	0.94
36	B₂	1458	1361	0.50
37	B₂	1436	1340	30.90
38	B₂	1174	1096	54.22
39	B₂	1043	973	10.59
40	B₂	990	925	15.95
41	B₂	646	603	6.05
42	B₂	318	297	11.05

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.279
C2	0.000	0.000	0.074
C3	0.000	1.287	-0.731
C4	0.000	-1.287	-0.731
C5	0.000	2.542	0.130
C6	0.000	-2.542	0.130
H7	0.872	1.264	-1.390
H8	-0.872	1.264	-1.390
H9	-0.872	-1.264	-1.390
H10	0.872	-1.264	-1.390
H11	0.000	3.433	-0.497
H12	-0.878	2.570	0.772
H13	0.878	2.570	0.772
H14	0.000	-3.433	-0.497
H15	0.878	-2.570	0.772
H16	-0.878	-2.570	0.772

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2055	2.3868	2.3868	2.7899	2.7899	3.0792	3.0792	3.0792	3.0792	3.8650	2.7622	2.7622	3.8650	2.7622	2.7622
C2	1.2055		1.5180	1.5180	2.5427	2.5427	2.1212	2.1212	2.1212	2.1212	3.4797	2.8038	2.8038	3.4797	2.8038	2.8038
C3	2.3868	1.5180		2.5748	1.5214	3.9250	1.0931	1.0931	2.7756	2.7756	2.1578	2.1618	2.1618	4.7257	4.2315	4.2315
C4	2.3868	1.5180	2.5748		3.9250	1.5214	2.7756	2.7756	1.0931	1.0931	4.7257	4.2315	4.2315	2.1578	2.1618	2.1618
C5	2.7899	2.5427	1.5214	3.9250		5.0842	2.1685	2.1685	4.1899	4.1899	1.0890	1.0880	1.0880	6.0075	5.2261	5.2261
C6	2.7899	2.5427	3.9250	1.5214	5.0842		4.1899	4.1899	2.1685	2.1685	6.0075	5.2261	5.2261	1.0890	1.0880	1.0880
H7	3.0792	2.1212	1.0931	2.7756	2.1685	4.1899		1.7434	3.0709	2.5281	2.5018	3.0724	2.5258	4.8595	4.4013	4.7362
H8	3.0792	2.1212	1.0931	2.7756	2.1685	4.1899	1.7434		2.5281	3.0709	2.5018	2.5258	3.0724	4.8595	4.7362	4.4013
H9	3.0792	2.1212	2.7756	1.0931	4.1899	2.1685	3.0709	2.5281		1.7434	4.8595	4.4013	4.7362	2.5018	3.0724	2.5258
H10	3.0792	2.1212	2.7756	1.0931	4.1899	2.1685	2.5281	3.0709	1.7434		4.8595	4.7362	4.4013	2.5018	2.5258	3.0724
H11	3.8650	3.4797	2.1578	4.7257	1.0890	6.0075	2.5018	2.5018	4.8595	4.8595		1.7682	1.7682	6.8651	6.1974	6.1974
H12	2.7622	2.8038	2.1618	4.2315	1.0880	5.2261	3.0724	2.5258	4.4013	4.7362	1.7682		1.7551	6.1974	5.4306	5.1391
H13	2.7622	2.8038	2.1618	4.2315	1.0880	5.2261	2.5258	3.0724	4.7362	4.4013	1.7682	1.7551		6.1974	5.1391	5.4306
H14	3.8650	3.4797	4.7257	2.1578	6.0075	1.0890	4.8595	4.8595	2.5018	2.5018	6.8651	6.1974	6.1974		1.7682	1.7682
H15	2.7622	2.8038	4.2315	2.1618	5.2261	1.0880	4.4013	4.7362	3.0724	2.5258	6.1974	5.4306	5.1391	1.7682		1.7551
H16	2.7622	2.8038	4.2315	2.1618	5.2261	1.0880	4.7362	4.4013	2.5258	3.0724	6.1974	5.1391	5.4306	1.7682	1.7551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.997	O1	C2	C4	121.997
C2	C3	C5	113.561	C2	C3	H7	107.540
C2	C3	H8	107.540	C2	C4	C6	113.561
C2	C4	H9	107.540	C2	C4	H10	107.540
C3	C2	C4	116.007	C3	C5	H11	110.411
C3	C5	H12	110.785	C3	C5	H13	110.785
C4	C6	H14	110.411	C4	C6	H15	110.785
C4	C6	H16	110.785	C5	C3	H7	111.019
C5	C3	H8	111.019	C6	C4	H9	111.019
C6	C4	H10	111.019	H7	C3	H8	105.776
H9	C4	H10	105.776	H11	C5	H12	108.625
H11	C5	H13	108.625	H12	C5	H13	107.520
H14	C6	H15	108.625	H14	C6	H16	108.625
H15	C6	H16	107.520

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

using model chemistry: MP3=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: MP3=FULL/TZVP

States and conformations

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