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	hartrees
Energy at 0K	-271.514537
Energy at 298.15K
HF Energy	-271.209304
Nuclear repulsion energy	238.589596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3168	31.40
2	A₁	3090	3090	1.62
3	A₁	3065	3065	29.73
4	A₁	1769	1769	116.42
5	A₁	1526	1526	7.19
6	A₁	1490	1490	17.04
7	A₁	1443	1443	12.00
8	A₁	1376	1376	5.42
9	A₁	1132	1132	1.99
10	A₁	1035	1035	2.37
11	A₁	792	792	1.75
12	A₁	412	412	0.43
13	A₁	196	196	0.87
14	A₂	3177	3177	0.00
15	A₂	3090	3090	0.00
16	A₂	1519	1519	0.00
17	A₂	1278	1278	0.00
18	A₂	1015	1015	0.00
19	A₂	724	724	0.00
20	A₂	218	218	0.00
21	A₂	30i	30i	0.00
22	B₁	3177	3177	44.87
23	B₁	3101	3101	20.02
24	B₁	1520	1520	15.26
25	B₁	1319	1319	1.50
26	B₁	1156	1156	0.22
27	B₁	830	830	8.12
28	B₁	466	466	0.00
29	B₁	200	200	0.26
30	B₁	61	61	0.31
31	B₂	3167	3167	13.79
32	B₂	3090	3090	51.80
33	B₂	3056	3056	11.51
34	B₂	1526	1526	11.18
35	B₂	1477	1477	2.15
36	B₂	1442	1442	0.49
37	B₂	1410	1410	30.82
38	B₂	1156	1156	56.26
39	B₂	1029	1029	10.41
40	B₂	979	979	18.28
41	B₂	626	626	3.88
42	B₂	309	309	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	-1.397
H8	-0.871	1.271	-1.397
H9	-0.871	-1.271	-1.397
H10	0.871	-1.271	-1.397
H11	0.000	3.443	-0.501
H12	-0.879	2.582	0.773
H13	0.879	2.582	0.773
H14	0.000	-3.443	-0.501
H15	0.879	-2.582	0.773
H16	-0.879	-2.582	0.773

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2235	2.4020	2.4020	2.8041	2.8041	3.0996	3.0996	3.0996	3.0996	3.8819	2.7759	2.7759	3.8819	2.7759	2.7759
C2	1.2235		1.5210	1.5210	2.5519	2.5519	2.1268	2.1268	2.1268	2.1268	3.4899	2.8166	2.8166	3.4899	2.8166	2.8166
C3	2.4020	1.5210		2.5865	1.5241	3.9396	1.0963	1.0963	2.7888	2.7888	2.1625	2.1675	2.1675	4.7421	4.2488	4.2488
C4	2.4020	1.5210	2.5865		3.9396	1.5241	2.7888	2.7888	1.0963	1.0963	4.7421	4.2488	4.2488	2.1625	2.1675	2.1675
C5	2.8041	2.5519	1.5241	3.9396		5.1024	2.1738	2.1738	4.2068	4.2068	1.0914	1.0903	1.0903	6.0273	5.2472	5.2472
C6	2.8041	2.5519	3.9396	1.5241	5.1024		4.2068	4.2068	2.1738	2.1738	6.0273	5.2472	5.2472	1.0914	1.0903	1.0903
H7	3.0996	2.1268	1.0963	2.7888	2.1738	4.2068		1.7423	3.0821	2.5423	2.5063	3.0806	2.5355	4.8774	4.4221	4.7557
H8	3.0996	2.1268	1.0963	2.7888	2.1738	4.2068	1.7423		2.5423	3.0821	2.5063	2.5355	3.0806	4.8774	4.7557	4.4221
H9	3.0996	2.1268	2.7888	1.0963	4.2068	2.1738	3.0821	2.5423		1.7423	4.8774	4.4221	4.7557	2.5063	3.0806	2.5355
H10	3.0996	2.1268	2.7888	1.0963	4.2068	2.1738	2.5423	3.0821	1.7423		4.8774	4.7557	4.4221	2.5063	2.5355	3.0806
H11	3.8819	3.4899	2.1625	4.7421	1.0914	6.0273	2.5063	2.5063	4.8774	4.8774		1.7711	1.7711	6.8865	6.2204	6.2204
H12	2.7759	2.8166	2.1675	4.2488	1.0903	5.2472	3.0806	2.5355	4.4221	4.7557	1.7711		1.7570	6.2204	5.4539	5.1632
H13	2.7759	2.8166	2.1675	4.2488	1.0903	5.2472	2.5355	3.0806	4.7557	4.4221	1.7711	1.7570		6.2204	5.1632	5.4539
H14	3.8819	3.4899	4.7421	2.1625	6.0273	1.0914	4.8774	4.8774	2.5063	2.5063	6.8865	6.2204	6.2204		1.7711	1.7711
H15	2.7759	2.8166	4.2488	2.1675	5.2472	1.0903	4.4221	4.7557	3.0806	2.5355	6.2204	5.4539	5.1632	1.7711		1.7570
H16	2.7759	2.8166	4.2488	2.1675	5.2472	1.0903	4.7557	4.4221	2.5355	3.0806	6.2204	5.1632	5.4539	1.7711	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.762	O1	C2	C4	121.762
C2	C3	C5	113.865	C2	C3	H7	107.594
C2	C3	H8	107.594	C2	C4	C6	113.865
C2	C4	H9	107.594	C2	C4	H10	107.594
C3	C2	C4	116.476	C3	C5	H11	110.447
C3	C5	H12	110.915	C3	C5	H13	110.915
C4	C6	H14	110.447	C4	C6	H15	110.915
C4	C6	H16	110.915	C5	C3	H7	111.050
C5	C3	H8	111.050	C6	C4	H9	111.050
C6	C4	H10	111.050	H7	C3	H8	105.241
H9	C4	H10	105.241	H11	C5	H12	108.545
H11	C5	H13	108.545	H12	C5	H13	107.373
H14	C6	H15	108.545	H14	C6	H16	108.545
H15	C6	H16	107.373

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

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

States and conformations

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