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	hartrees
Energy at 0K	-271.514542
Energy at 298.15K
HF Energy	-271.209297
Nuclear repulsion energy	238.588689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3012	31.41
2	A₁	3090	2939	1.64
3	A₁	3066	2916	29.68
4	A₁	1768	1681	116.23
5	A₁	1526	1451	7.29
6	A₁	1491	1418	17.02
7	A₁	1443	1372	11.92
8	A₁	1376	1309	5.50
9	A₁	1132	1076	1.98
10	A₁	1035	984	2.39
11	A₁	792	753	1.74
12	A₁	412	392	0.43
13	A₁	196	186	0.87
14	A₂	3177	3021	0.00
15	A₂	3091	2939	0.00
16	A₂	1519	1444	0.00
17	A₂	1279	1216	0.00
18	A₂	1015	965	0.00
19	A₂	724	689	0.00
20	A₂	213	203	0.00
21	A₂	19i	18i	0.00
22	B₁	3177	3021	44.96
23	B₁	3102	2950	19.91
24	B₁	1519	1445	15.28
25	B₁	1320	1256	1.50
26	B₁	1156	1099	0.23
27	B₁	832	791	8.09
28	B₁	467	444	0.00
29	B₁	194	185	0.25
30	B₁	64	61	0.32
31	B₂	3167	3012	13.92
32	B₂	3090	2938	51.62
33	B₂	3057	2907	11.56
34	B₂	1526	1451	11.13
35	B₂	1478	1406	2.10
36	B₂	1442	1372	0.54
37	B₂	1410	1341	30.75
38	B₂	1156	1099	56.27
39	B₂	1029	978	10.51
40	B₂	979	931	18.23
41	B₂	625	595	3.87
42	B₂	309	293	11.69

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.292
C2	0.000	0.000	0.068
C3	0.000	1.293	-0.732
C4	0.000	-1.293	-0.732
C5	0.000	2.551	0.128
C6	0.000	-2.551	0.128
H7	0.871	1.271	-1.398
H8	-0.871	1.271	-1.398
H9	-0.871	-1.271	-1.398
H10	0.871	-1.271	-1.398
H11	0.000	3.443	-0.500
H12	-0.879	2.581	0.773
H13	0.879	2.581	0.773
H14	0.000	-3.443	-0.500
H15	0.879	-2.581	0.773
H16	-0.879	-2.581	0.773

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2237	2.4024	2.4024	2.8038	2.8038	3.0997	3.0997	3.0997	3.0997	3.8818	2.7751	2.7751	3.8818	2.7751	2.7751
C2	1.2237		1.5212	1.5212	2.5517	2.5517	2.1268	2.1268	2.1268	2.1268	3.4900	2.8159	2.8159	3.4900	2.8159	2.8159
C3	2.4024	1.5212		2.5866	1.5241	3.9395	1.0963	1.0963	2.7887	2.7887	2.1627	2.1673	2.1673	4.7424	4.2483	4.2483
C4	2.4024	1.5212	2.5866		3.9395	1.5241	2.7887	2.7887	1.0963	1.0963	4.7424	4.2483	4.2483	2.1627	2.1673	2.1673
C5	2.8038	2.5517	1.5241	3.9395		5.1019	2.1739	2.1739	4.2065	4.2065	1.0914	1.0903	1.0903	6.0272	5.2462	5.2462
C6	2.8038	2.5517	3.9395	1.5241	5.1019		4.2065	4.2065	2.1739	2.1739	6.0272	5.2462	5.2462	1.0914	1.0903	1.0903
H7	3.0997	2.1268	1.0963	2.7887	2.1739	4.2065		1.7426	3.0819	2.5420	2.5068	3.0806	2.5354	4.8776	4.4214	4.7551
H8	3.0997	2.1268	1.0963	2.7887	2.1739	4.2065	1.7426		2.5420	3.0819	2.5068	2.5354	3.0806	4.8776	4.7551	4.4214
H9	3.0997	2.1268	2.7887	1.0963	4.2065	2.1739	3.0819	2.5420		1.7426	4.8776	4.4214	4.7551	2.5068	3.0806	2.5354
H10	3.0997	2.1268	2.7887	1.0963	4.2065	2.1739	2.5420	3.0819	1.7426		4.8776	4.7551	4.4214	2.5068	2.5354	3.0806
H11	3.8818	3.4900	2.1627	4.7424	1.0914	6.0272	2.5068	2.5068	4.8776	4.8776		1.7712	1.7712	6.8868	6.2197	6.2197
H12	2.7751	2.8159	2.1673	4.2483	1.0903	5.2462	3.0806	2.5354	4.4214	4.7551	1.7712		1.7571	6.2197	5.4525	5.1616
H13	2.7751	2.8159	2.1673	4.2483	1.0903	5.2462	2.5354	3.0806	4.7551	4.4214	1.7712	1.7571		6.2197	5.1616	5.4525
H14	3.8818	3.4900	4.7424	2.1627	6.0272	1.0914	4.8776	4.8776	2.5068	2.5068	6.8868	6.2197	6.2197		1.7712	1.7712
H15	2.7751	2.8159	4.2483	2.1673	5.2462	1.0903	4.4214	4.7551	3.0806	2.5354	6.2197	5.4525	5.1616	1.7712		1.7571
H16	2.7751	2.8159	4.2483	2.1673	5.2462	1.0903	4.7551	4.4214	2.5354	3.0806	6.2197	5.1616	5.4525	1.7712	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.767	O1	C2	C4	121.767
C2	C3	C5	113.842	C2	C3	H7	107.581
C2	C3	H8	107.581	C2	C4	C6	113.842
C2	C4	H9	107.581	C2	C4	H10	107.581
C3	C2	C4	116.467	C3	C5	H11	110.466
C3	C5	H12	110.900	C3	C5	H13	110.900
C4	C6	H14	110.466	C4	C6	H15	110.900
C4	C6	H16	110.900	C5	C3	H7	111.065
C5	C3	H8	111.065	C6	C4	H9	111.065
C6	C4	H10	111.065	H7	C3	H8	105.261
H9	C4	H10	105.261	H11	C5	H12	108.551
H11	C5	H13	108.551	H12	C5	H13	107.371
H14	C6	H15	108.551	H14	C6	H16	108.551
H15	C6	H16	107.371

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

using model chemistry: B2PLYP=FULL/6-31+G**

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: B2PLYP=FULL/6-31+G**

States and conformations

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