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	hartrees
Energy at 0K	-271.013799
Energy at 298.15K
HF Energy	-270.048653
Nuclear repulsion energy	239.698908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3240	29.53
2	A₁	3155	3155	1.97
3	A₁	3130	3130	26.16
4	A₁	1889	1889	92.38
5	A₁	1566	1566	6.15
6	A₁	1536	1536	9.29
7	A₁	1483	1483	7.88
8	A₁	1415	1415	3.24
9	A₁	1160	1160	1.30
10	A₁	1058	1058	2.11
11	A₁	817	817	0.80
12	A₁	421	421	0.41
13	A₁	201	201	0.48
14	A₂	3248	3248	0.00
15	A₂	3161	3161	0.00
16	A₂	1562	1562	0.00
17	A₂	1312	1312	0.00
18	A₂	1041	1041	0.00
19	A₂	743	743	0.00
20	A₂	228	228	0.00
21	A₂	33	33	0.00
22	B₁	3248	3248	42.91
23	B₁	3171	3171	22.43
24	B₁	1562	1562	9.47
25	B₁	1350	1350	1.50
26	B₁	1187	1187	0.08
27	B₁	846	846	7.31
28	B₁	475	475	0.09
29	B₁	209	209	0.31
30	B₁	66	66	0.20
31	B₂	3240	3240	15.77
32	B₂	3154	3154	38.11
33	B₂	3122	3122	8.36
34	B₂	1567	1567	9.12
35	B₂	1526	1526	1.36
36	B₂	1484	1484	1.82
37	B₂	1459	1459	30.26
38	B₂	1189	1189	60.58
39	B₂	1059	1059	8.80
40	B₂	1007	1007	12.62
41	B₂	647	647	7.82
42	B₂	322	322	13.21

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.275
C2	0.000	0.000	0.061
C3	0.000	1.292	-0.736
C4	0.000	-1.292	-0.736
C5	0.000	2.535	0.140
C6	0.000	-2.535	0.140
H7	0.869	1.276	-1.397
H8	-0.869	1.276	-1.397
H9	-0.869	-1.276	-1.397
H10	0.869	-1.276	-1.397
H11	0.000	3.433	-0.473
H12	-0.876	2.552	0.782
H13	0.876	2.552	0.782
H14	0.000	-3.433	-0.473
H15	0.876	-2.552	0.782
H16	-0.876	-2.552	0.782

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2145	2.3903	2.3903	2.7774	2.7774	3.0865	3.0865	3.0865	3.0865	3.8521	2.7426	2.7426	3.8521	2.7426	2.7426
C2	1.2145		1.5176	1.5176	2.5360	2.5360	2.1236	2.1236	2.1236	2.1236	3.4739	2.7925	2.7925	3.4739	2.7925	2.7925
C3	2.3903	1.5176		2.5832	1.5208	3.9253	1.0921	1.0921	2.7903	2.7903	2.1573	2.1584	2.1584	4.7317	4.2239	4.2239
C4	2.3903	1.5176	2.5832		3.9253	1.5208	2.7903	2.7903	1.0921	1.0921	4.7317	4.2239	4.2239	2.1573	2.1584	2.1584
C5	2.7774	2.5360	1.5208	3.9253		5.0695	2.1685	2.1685	4.2001	4.2001	1.0870	1.0860	1.0860	5.9989	5.2011	5.2011
C6	2.7774	2.5360	3.9253	1.5208	5.0695		4.2001	4.2001	2.1685	2.1685	5.9989	5.2011	5.2011	1.0870	1.0860	1.0860
H7	3.0865	2.1236	1.0921	2.7903	2.1685	4.2001		1.7380	3.0878	2.5523	2.5022	3.0692	2.5249	4.8769	4.4046	4.7376
H8	3.0865	2.1236	1.0921	2.7903	2.1685	4.2001	1.7380		2.5523	3.0878	2.5022	2.5249	3.0692	4.8769	4.7376	4.4046
H9	3.0865	2.1236	2.7903	1.0921	4.2001	2.1685	3.0878	2.5523		1.7380	4.8769	4.4046	4.7376	2.5022	3.0692	2.5249
H10	3.0865	2.1236	2.7903	1.0921	4.2001	2.1685	2.5523	3.0878	1.7380		4.8769	4.7376	4.4046	2.5022	2.5249	3.0692
H11	3.8521	3.4739	2.1573	4.7317	1.0870	5.9989	2.5022	2.5022	4.8769	4.8769		1.7654	1.7654	6.8655	6.1769	6.1769
H12	2.7426	2.7925	2.1584	4.2239	1.0860	5.2011	3.0692	2.5249	4.4046	4.7376	1.7654		1.7517	6.1769	5.3956	5.1034
H13	2.7426	2.7925	2.1584	4.2239	1.0860	5.2011	2.5249	3.0692	4.7376	4.4046	1.7654	1.7517		6.1769	5.1034	5.3956
H14	3.8521	3.4739	4.7317	2.1573	5.9989	1.0870	4.8769	4.8769	2.5022	2.5022	6.8655	6.1769	6.1769		1.7654	1.7654
H15	2.7426	2.7925	4.2239	2.1584	5.2011	1.0860	4.4046	4.7376	3.0692	2.5249	6.1769	5.3956	5.1034	1.7654		1.7517
H16	2.7426	2.7925	4.2239	2.1584	5.2011	1.0860	4.7376	4.4046	2.5249	3.0692	6.1769	5.1034	5.3956	1.7654	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.674	O1	C2	C4	121.674
C2	C3	C5	113.158	C2	C3	H7	107.812
C2	C3	H8	107.812	C2	C4	C6	113.158
C2	C4	H9	107.812	C2	C4	H10	107.812
C3	C2	C4	116.652	C3	C5	H11	110.537
C3	C5	H12	110.681	C3	C5	H13	110.681
C4	C6	H14	110.537	C4	C6	H15	110.681
C4	C6	H16	110.681	C5	C3	H7	111.120
C5	C3	H8	111.120	C6	C4	H9	111.120
C6	C4	H10	111.120	H7	C3	H8	105.447
H9	C4	H10	105.447	H11	C5	H12	108.672
H11	C5	H13	108.672	H12	C5	H13	107.510
H14	C6	H15	108.672	H14	C6	H16	108.672
H15	C6	H16	107.510

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)