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	hartrees
Energy at 0K	-270.533569
Energy at 298.15K
HF Energy	-269.910396
Nuclear repulsion energy	236.555579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3136	36.76
2	A₁	3063	3063	1.25
3	A₁	3034	3034	28.73
4	A₁	1766	1766	57.25
5	A₁	1565	1565	11.46
6	A₁	1546	1546	14.69
7	A₁	1490	1490	6.59
8	A₁	1412	1412	5.65
9	A₁	1148	1148	3.14
10	A₁	1052	1052	3.00
11	A₁	803	803	0.46
12	A₁	419	419	0.35
13	A₁	202	202	0.60
14	A₂	3147	3147	0.00
15	A₂	3056	3056	0.00
16	A₂	1561	1561	0.00
17	A₂	1312	1312	0.00
18	A₂	1060	1060	0.00
19	A₂	769	769	0.00
20	A₂	213	213	0.00
21	A₂	46	46	0.00
22	B₁	3147	3147	53.76
23	B₁	3066	3066	25.65
24	B₁	1561	1561	11.77
25	B₁	1341	1341	1.83
26	B₁	1199	1199	0.37
27	B₁	856	856	9.67
28	B₁	478	478	0.01
29	B₁	199	199	0.25
30	B₁	63	63	0.23
31	B₂	3136	3136	15.82
32	B₂	3063	3063	44.30
33	B₂	3027	3027	9.06
34	B₂	1564	1564	8.09
35	B₂	1539	1539	0.34
36	B₂	1489	1489	6.02
37	B₂	1432	1432	28.06
38	B₂	1189	1189	63.86
39	B₂	1076	1076	0.34
40	B₂	982	982	14.98
41	B₂	646	646	6.78
42	B₂	324	324	13.65

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.298
C2	0.000	0.000	0.052
C3	0.000	1.305	-0.745
C4	0.000	-1.305	-0.745
C5	0.000	2.567	0.141
C6	0.000	-2.567	0.141
H7	0.881	1.297	-1.411
H8	-0.881	1.297	-1.411
H9	-0.881	-1.297	-1.411
H10	0.881	-1.297	-1.411
H11	0.000	3.472	-0.483
H12	-0.886	2.587	0.790
H13	0.886	2.587	0.790
H14	0.000	-3.472	-0.483
H15	0.886	-2.587	0.790
H16	-0.886	-2.587	0.790

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2453	2.4240	2.4240	2.8152	2.8152	3.1301	3.1301	3.1301	3.1301	3.9019	2.7809	2.7809	3.9019	2.7809	2.7809
C2	1.2453		1.5294	1.5294	2.5684	2.5684	2.1450	2.1450	2.1450	2.1450	3.5130	2.8319	2.8319	3.5130	2.8319	2.8319
C3	2.4240	1.5294		2.6104	1.5419	3.9722	1.1045	1.1045	2.8271	2.8271	2.1826	2.1870	2.1870	4.7844	4.2763	4.2763
C4	2.4240	1.5294	2.6104		3.9722	1.5419	2.8271	2.8271	1.1045	1.1045	4.7844	4.2763	4.2763	2.1826	2.1870	2.1870
C5	2.8152	2.5684	1.5419	3.9722		5.1337	2.1907	2.1907	4.2565	4.2565	1.0996	1.0982	1.0982	6.0710	5.2691	5.2691
C6	2.8152	2.5684	3.9722	1.5419	5.1337		4.2565	4.2565	2.1907	2.1907	6.0710	5.2691	5.2691	1.0996	1.0982	1.0982
H7	3.1301	2.1450	1.1045	2.8271	2.1907	4.2565		1.7615	3.1359	2.5944	2.5234	3.1032	2.5511	4.9379	4.4642	4.8012
H8	3.1301	2.1450	1.1045	2.8271	2.1907	4.2565	1.7615		2.5944	3.1359	2.5234	2.5511	3.1032	4.9379	4.8012	4.4642
H9	3.1301	2.1450	2.8271	1.1045	4.2565	2.1907	3.1359	2.5944		1.7615	4.9379	4.4642	4.8012	2.5234	3.1032	2.5511
H10	3.1301	2.1450	2.8271	1.1045	4.2565	2.1907	2.5944	3.1359	1.7615		4.9379	4.8012	4.4642	2.5234	2.5511	3.1032
H11	3.9019	3.5130	2.1826	4.7844	1.0996	6.0710	2.5234	2.5234	4.9379	4.9379		1.7857	1.7857	6.9440	6.2539	6.2539
H12	2.7809	2.8319	2.1870	4.2763	1.0982	5.2691	3.1032	2.5511	4.4642	4.8012	1.7857		1.7723	6.2539	5.4683	5.1732
H13	2.7809	2.8319	2.1870	4.2763	1.0982	5.2691	2.5511	3.1032	4.8012	4.4642	1.7857	1.7723		6.2539	5.1732	5.4683
H14	3.9019	3.5130	4.7844	2.1826	6.0710	1.0996	4.9379	4.9379	2.5234	2.5234	6.9440	6.2539	6.2539		1.7857	1.7857
H15	2.7809	2.8319	4.2763	2.1870	5.2691	1.0982	4.4642	4.8012	3.1032	2.5511	6.2539	5.4683	5.1732	1.7857		1.7723
H16	2.7809	2.8319	4.2763	2.1870	5.2691	1.0982	4.8012	4.4642	2.5511	3.1032	6.2539	5.1732	5.4683	1.7857	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.420	O1	C2	C4	121.420
C2	C3	C5	113.488	C2	C3	H7	107.963
C2	C3	H8	107.963	C2	C4	C6	113.488
C2	C4	H9	107.963	C2	C4	H10	107.963
C3	C2	C4	117.160	C3	C5	H11	110.313
C3	C5	H12	110.740	C3	C5	H13	110.740
C4	C6	H14	110.313	C4	C6	H15	110.740
C4	C6	H16	110.740	C5	C3	H7	110.659
C5	C3	H8	110.659	C6	C4	H9	110.659
C6	C4	H10	110.659	H7	C3	H8	105.764
H9	C4	H10	105.764	H11	C5	H12	108.687
H11	C5	H13	108.687	H12	C5	H13	107.590
H14	C6	H15	108.687	H14	C6	H16	108.687
H15	C6	H16	107.590

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

using model chemistry: MP3=FULL/6-31G

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/6-31G

States and conformations

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