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	hartrees
Energy at 0K	-271.391039
Energy at 298.15K
HF Energy	-270.127157
Nuclear repulsion energy	240.354174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3179	24.40
2	A₁	3101	3101	1.24
3	A₁	3082	3082	22.47
4	A₁	1876	1876	125.24
5	A₁	1529	1529	7.01
6	A₁	1494	1494	16.86
7	A₁	1445	1445	9.46
8	A₁	1388	1388	1.86
9	A₁	1142	1142	1.94
10	A₁	1047	1047	1.88
11	A₁	808	808	1.64
12	A₁	416	416	0.44
13	A₁	198	198	0.94
14	A₂	3183	3183	0.00
15	A₂	3107	3107	0.00
16	A₂	1522	1522	0.00
17	A₂	1284	1284	0.00
18	A₂	1022	1022	0.00
19	A₂	723	723	0.00
20	A₂	231	231	0.00
21	A₂	27	27	0.00
22	B₁	3183	3183	38.15
23	B₁	3117	3117	14.01
24	B₁	1522	1522	14.23
25	B₁	1331	1331	0.45
26	B₁	1164	1164	0.07
27	B₁	832	832	7.84
28	B₁	476	476	0.09
29	B₁	214	214	0.34
30	B₁	71	71	0.36
31	B₂	3179	3179	13.75
32	B₂	3101	3101	37.93
33	B₂	3073	3073	12.92
34	B₂	1530	1530	12.50
35	B₂	1481	1481	2.37
36	B₂	1446	1446	3.71
37	B₂	1432	1432	32.53
38	B₂	1170	1170	51.14
39	B₂	1040	1040	11.22
40	B₂	994	994	14.47
41	B₂	642	642	6.73
42	B₂	317	317	11.68

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.271
C2	0.000	0.000	0.070
C3	0.000	1.284	-0.731
C4	0.000	-1.284	-0.731
C5	0.000	2.532	0.134
C6	0.000	-2.532	0.134
H7	0.869	1.262	-1.392
H8	-0.869	1.262	-1.392
H9	-0.869	-1.262	-1.392
H10	0.869	-1.262	-1.392
H11	0.000	3.426	-0.484
H12	-0.875	2.556	0.777
H13	0.875	2.556	0.777
H14	0.000	-3.426	-0.484
H15	0.875	-2.556	0.777
H16	-0.875	-2.556	0.777

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2012	2.3785	2.3785	2.7759	2.7759	3.0724	3.0724	3.0724	3.0724	3.8498	2.7469	2.7469	3.8498	2.7469	2.7469
C2	1.2012		1.5135	1.5135	2.5330	2.5330	2.1176	2.1176	2.1176	2.1176	3.4710	2.7932	2.7932	3.4710	2.7932	2.7932
C3	2.3785	1.5135		2.5688	1.5181	3.9134	1.0919	1.0919	2.7705	2.7705	2.1562	2.1582	2.1582	4.7174	4.2181	4.2181
C4	2.3785	1.5135	2.5688		3.9134	1.5181	2.7705	2.7705	1.0919	1.0919	4.7174	4.2181	4.2181	2.1562	2.1582	2.1582
C5	2.7759	2.5330	1.5181	3.9134		5.0645	2.1672	2.1672	4.1807	4.1807	1.0870	1.0864	1.0864	5.9907	5.2033	5.2033
C6	2.7759	2.5330	3.9134	1.5181	5.0645		4.1807	4.1807	2.1672	2.1672	5.9907	5.2033	5.2033	1.0870	1.0864	1.0864
H7	3.0724	2.1176	1.0919	2.7705	2.1672	4.1807		1.7372	3.0638	2.5238	2.5029	3.0696	2.5262	4.8539	4.3915	4.7251
H8	3.0724	2.1176	1.0919	2.7705	2.1672	4.1807	1.7372		2.5238	3.0638	2.5029	2.5262	3.0696	4.8539	4.7251	4.3915
H9	3.0724	2.1176	2.7705	1.0919	4.1807	2.1672	3.0638	2.5238		1.7372	4.8539	4.3915	4.7251	2.5029	3.0696	2.5262
H10	3.0724	2.1176	2.7705	1.0919	4.1807	2.1672	2.5238	3.0638	1.7372		4.8539	4.7251	4.3915	2.5029	2.5262	3.0696
H11	3.8498	3.4710	2.1562	4.7174	1.0870	5.9907	2.5029	2.5029	4.8539	4.8539		1.7644	1.7644	6.8530	6.1768	6.1768
H12	2.7469	2.7932	2.1582	4.2181	1.0864	5.2033	3.0696	2.5262	4.3915	4.7251	1.7644		1.7504	6.1768	5.4043	5.1130
H13	2.7469	2.7932	2.1582	4.2181	1.0864	5.2033	2.5262	3.0696	4.7251	4.3915	1.7644	1.7504		6.1768	5.1130	5.4043
H14	3.8498	3.4710	4.7174	2.1562	5.9907	1.0870	4.8539	4.8539	2.5029	2.5029	6.8530	6.1768	6.1768		1.7644	1.7644
H15	2.7469	2.7932	4.2181	2.1582	5.2033	1.0864	4.3915	4.7251	3.0696	2.5262	6.1768	5.4043	5.1130	1.7644		1.7504
H16	2.7469	2.7932	4.2181	2.1582	5.2033	1.0864	4.7251	4.3915	2.5262	3.0696	6.1768	5.1130	5.4043	1.7644	1.7504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.936	O1	C2	C4	121.936
C2	C3	C5	113.344	C2	C3	H7	107.630
C2	C3	H8	107.630	C2	C4	C6	113.344
C2	C4	H9	107.630	C2	C4	H10	107.630
C3	C2	C4	116.127	C3	C5	H11	110.637
C3	C5	H12	110.827	C3	C5	H13	110.827
C4	C6	H14	110.637	C4	C6	H15	110.827
C4	C6	H16	110.827	C5	C3	H7	111.219
C5	C3	H8	111.219	C6	C4	H9	111.219
C6	C4	H10	111.219	H7	C3	H8	105.394
H9	C4	H10	105.394	H11	C5	H12	108.553
H11	C5	H13	108.553	H12	C5	H13	107.338
H14	C6	H15	108.553	H14	C6	H16	108.553
H15	C6	H16	107.338

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

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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