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	hartrees
Energy at 0K	-269.110785
Energy at 298.15K
HF Energy	-268.527022
Nuclear repulsion energy	236.993795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3020	23.78
2	A₁	3101	2950	2.15
3	A₁	3082	2932	16.25
4	A₁	1655	1575	11.96
5	A₁	1598	1520	5.85
6	A₁	1557	1481	21.36
7	A₁	1499	1426	8.19
8	A₁	1395	1327	8.55
9	A₁	1141	1085	3.37
10	A₁	1020	970	1.28
11	A₁	775	737	2.00
12	A₁	423	403	0.27
13	A₁	202	192	0.26
14	A₂	3182	3027	0.00
15	A₂	3111	2959	0.00
16	A₂	1601	1523	0.00
17	A₂	1333	1268	0.00
18	A₂	1076	1023	0.00
19	A₂	765	728	0.00
20	A₂	206	196	0.00
21	A₂	60	57	0.00
22	B₁	3182	3027	38.62
23	B₁	3120	2968	12.58
24	B₁	1601	1523	12.35
25	B₁	1367	1300	1.25
26	B₁	1200	1141	0.51
27	B₁	862	820	11.48
28	B₁	492	468	0.45
29	B₁	178	169	0.13
30	B₁	68	64	0.10
31	B₂	3174	3019	12.93
32	B₂	3101	2950	30.10
33	B₂	3075	2925	6.26
34	B₂	1598	1520	7.68
35	B₂	1554	1478	1.65
36	B₂	1500	1427	8.69
37	B₂	1402	1334	21.33
38	B₂	1155	1099	77.41
39	B₂	1061	1010	4.92
40	B₂	952	906	16.01
41	B₂	638	607	1.58
42	B₂	328	312	15.83

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.299
C2	0.000	0.000	0.045
C3	0.000	1.303	-0.764
C4	0.000	-1.303	-0.764
C5	0.000	2.544	0.155
C6	0.000	-2.544	0.155
H7	0.882	1.302	-1.419
H8	-0.882	1.302	-1.419
H9	-0.882	-1.302	-1.419
H10	0.882	-1.302	-1.419
H11	0.000	3.463	-0.438
H12	-0.883	2.535	0.799
H13	0.883	2.535	0.799
H14	0.000	-3.463	-0.438
H15	0.883	-2.535	0.799
H16	-0.883	-2.535	0.799

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2537	2.4400	2.4400	2.7889	2.7889	3.1400	3.1400	3.1400	3.1400	3.8744	2.7308	2.7308	3.8744	2.7308	2.7308
C2	1.2537		1.5338	1.5338	2.5462	2.5462	2.1487	2.1487	2.1487	2.1487	3.4967	2.7887	2.7887	3.4967	2.7887	2.7887
C3	2.4400	1.5338		2.6056	1.5446	3.9550	1.0987	1.0987	2.8269	2.8269	2.1847	2.1782	2.1782	4.7770	4.2375	4.2375
C4	2.4400	1.5338	2.6056		3.9550	1.5446	2.8269	2.8269	1.0987	1.0987	4.7770	4.2375	4.2375	2.1847	2.1782	2.1782
C5	2.7889	2.5462	1.5446	3.9550		5.0875	2.1909	2.1909	4.2480	4.2480	1.0944	1.0933	1.0933	6.0362	5.1953	5.1953
C6	2.7889	2.5462	3.9550	1.5446	5.0875		4.2480	4.2480	2.1909	2.1909	6.0362	5.1953	5.1953	1.0944	1.0933	1.0933
H7	3.1400	2.1487	1.0987	2.8269	2.1909	4.2480		1.7647	3.1453	2.6036	2.5321	3.0921	2.5383	4.9441	4.4322	4.7710
H8	3.1400	2.1487	1.0987	2.8269	2.1909	4.2480	1.7647		2.6036	3.1453	2.5321	2.5383	3.0921	4.9441	4.7710	4.4322
H9	3.1400	2.1487	2.8269	1.0987	4.2480	2.1909	3.1453	2.6036		1.7647	4.9441	4.4322	4.7710	2.5321	3.0921	2.5383
H10	3.1400	2.1487	2.8269	1.0987	4.2480	2.1909	2.6036	3.1453	1.7647		4.9441	4.7710	4.4322	2.5321	2.5383	3.0921
H11	3.8744	3.4967	2.1847	4.7770	1.0944	6.0362	2.5321	2.5321	4.9441	4.9441		1.7815	1.7815	6.9262	6.1881	6.1881
H12	2.7308	2.7887	2.1782	4.2375	1.0933	5.1953	3.0921	2.5383	4.4322	4.7710	1.7815		1.7668	6.1881	5.3694	5.0704
H13	2.7308	2.7887	2.1782	4.2375	1.0933	5.1953	2.5383	3.0921	4.7710	4.4322	1.7815	1.7668		6.1881	5.0704	5.3694
H14	3.8744	3.4967	4.7770	2.1847	6.0362	1.0944	4.9441	4.9441	2.5321	2.5321	6.9262	6.1881	6.1881		1.7815	1.7815
H15	2.7308	2.7887	4.2375	2.1782	5.1953	1.0933	4.4322	4.7710	3.0921	2.5383	6.1881	5.3694	5.0704	1.7815		1.7668
H16	2.7308	2.7887	4.2375	2.1782	5.1953	1.0933	4.7710	4.4322	2.5383	3.0921	6.1881	5.0704	5.3694	1.7815	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.852	O1	C2	C4	121.852
C2	C3	C5	111.606	C2	C3	H7	108.282
C2	C3	H8	108.282	C2	C4	C6	111.606
C2	C4	H9	108.282	C2	C4	H10	108.282
C3	C2	C4	116.296	C3	C5	H11	110.599
C3	C5	H12	110.149	C3	C5	H13	110.149
C4	C6	H14	110.599	C4	C6	H15	110.149
C4	C6	H16	110.149	C5	C3	H7	110.828
C5	C3	H8	110.828	C6	C4	H9	110.828
C6	C4	H10	110.828	H7	C3	H8	106.845
H9	C4	H10	106.845	H11	C5	H12	109.038
H11	C5	H13	109.038	H12	C5	H13	107.809
H14	C6	H15	109.038	H14	C6	H16	109.038
H15	C6	H16	107.809

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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