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	hartrees
Energy at 0K	-271.602490
Energy at 298.15K
HF Energy	-271.259618
Nuclear repulsion energy	238.985690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3142	33.58
2	A₁	3070	3070	2.04
3	A₁	3048	3048	28.07
4	A₁	1777	1777	103.34
5	A₁	1516	1516	6.57
6	A₁	1479	1479	15.93
7	A₁	1431	1431	11.37
8	A₁	1364	1364	6.41
9	A₁	1126	1126	1.81
10	A₁	1029	1029	1.98
11	A₁	790	790	1.62
12	A₁	409	409	0.53
13	A₁	197	197	0.52
14	A₂	3149	3149	0.00
15	A₂	3068	3068	0.00
16	A₂	1508	1508	0.00
17	A₂	1275	1275	0.00
18	A₂	1010	1010	0.00
19	A₂	720	720	0.00
20	A₂	209	209	0.00
21	A₂	21i	21i	0.00
22	B₁	3149	3149	49.88
23	B₁	3079	3079	21.24
24	B₁	1508	1508	14.97
25	B₁	1316	1316	0.92
26	B₁	1151	1151	0.18
27	B₁	829	829	8.57
28	B₁	468	468	0.02
29	B₁	187	187	0.26
30	B₁	66	66	0.21
31	B₂	3142	3142	15.55
32	B₂	3069	3069	45.33
33	B₂	3038	3038	11.39
34	B₂	1516	1516	11.35
35	B₂	1466	1466	2.11
36	B₂	1431	1431	1.00
37	B₂	1400	1400	35.96
38	B₂	1151	1151	61.47
39	B₂	1021	1021	10.83
40	B₂	977	977	19.87
41	B₂	628	628	3.94
42	B₂	313	313	12.68

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.067
C3	0.000	1.294	-0.735
C4	0.000	-1.294	-0.735
C5	0.000	2.545	0.135
C6	0.000	-2.545	0.135
H7	0.872	1.275	-1.400
H8	-0.872	1.275	-1.400
H9	-0.872	-1.275	-1.400
H10	0.872	-1.275	-1.400
H11	0.000	3.445	-0.483
H12	-0.878	2.567	0.781
H13	0.878	2.567	0.781
H14	0.000	-3.445	-0.483
H15	0.878	-2.567	0.781
H16	-0.878	-2.567	0.781

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2139	2.3952	2.3952	2.7914	2.7914	3.0932	3.0932	3.0932	3.0932	3.8705	2.7591	2.7591	3.8705	2.7591	2.7591
C2	1.2139		1.5222	1.5222	2.5464	2.5464	2.1294	2.1294	2.1294	2.1294	3.4888	2.8059	2.8059	3.4888	2.8059	2.8059
C3	2.3952	1.5222		2.5880	1.5241	3.9368	1.0963	1.0963	2.7928	2.7928	2.1659	2.1658	2.1658	4.7459	4.2403	4.2403
C4	2.3952	1.5222	2.5880		3.9368	1.5241	2.7928	2.7928	1.0963	1.0963	4.7459	4.2403	4.2403	2.1659	2.1658	2.1658
C5	2.7914	2.5464	1.5241	3.9368		5.0910	2.1747	2.1747	4.2081	4.2081	1.0916	1.0905	1.0905	6.0225	5.2279	5.2279
C6	2.7914	2.5464	3.9368	1.5241	5.0910		4.2081	4.2081	2.1747	2.1747	6.0225	5.2279	5.2279	1.0916	1.0905	1.0905
H7	3.0932	2.1294	1.0963	2.7928	2.1747	4.2081		1.7433	3.0884	2.5493	2.5122	3.0803	2.5350	4.8864	4.4177	4.7517
H8	3.0932	2.1294	1.0963	2.7928	2.1747	4.2081	1.7433		2.5493	3.0884	2.5122	2.5350	3.0803	4.8864	4.7517	4.4177
H9	3.0932	2.1294	2.7928	1.0963	4.2081	2.1747	3.0884	2.5493		1.7433	4.8864	4.4177	4.7517	2.5122	3.0803	2.5350
H10	3.0932	2.1294	2.7928	1.0963	4.2081	2.1747	2.5493	3.0884	1.7433		4.8864	4.7517	4.4177	2.5122	2.5350	3.0803
H11	3.8705	3.4888	2.1659	4.7459	1.0916	6.0225	2.5122	2.5122	4.8864	4.8864		1.7720	1.7720	6.8905	6.2066	6.2066
H12	2.7591	2.8059	2.1658	4.2403	1.0905	5.2279	3.0803	2.5350	4.4177	4.7517	1.7720		1.7565	6.2066	5.4270	5.1349
H13	2.7591	2.8059	2.1658	4.2403	1.0905	5.2279	2.5350	3.0803	4.7517	4.4177	1.7720	1.7565		6.2066	5.1349	5.4270
H14	3.8705	3.4888	4.7459	2.1659	6.0225	1.0916	4.8864	4.8864	2.5122	2.5122	6.8905	6.2066	6.2066		1.7720	1.7720
H15	2.7591	2.8059	4.2403	2.1658	5.2279	1.0905	4.4177	4.7517	3.0803	2.5350	6.2066	5.4270	5.1349	1.7720		1.7565
H16	2.7591	2.8059	4.2403	2.1658	5.2279	1.0905	4.7517	4.4177	2.5350	3.0803	6.2066	5.1349	5.4270	1.7720	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.778	O1	C2	C4	121.778
C2	C3	C5	113.421	C2	C3	H7	107.714
C2	C3	H8	107.714	C2	C4	C6	113.421
C2	C4	H9	107.714	C2	C4	H10	107.714
C3	C2	C4	116.444	C3	C5	H11	110.711
C3	C5	H12	110.773	C3	C5	H13	110.773
C4	C6	H14	110.711	C4	C6	H15	110.773
C4	C6	H16	110.773	C5	C3	H7	111.132
C5	C3	H8	111.132	C6	C4	H9	111.132
C6	C4	H10	111.132	H7	C3	H8	105.323
H9	C4	H10	105.323	H11	C5	H12	108.594
H11	C5	H13	108.594	H12	C5	H13	107.289
H14	C6	H15	108.594	H14	C6	H16	108.594
H15	C6	H16	107.289

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

using model chemistry: B2PLYP=FULL/6-311G**

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/6-311G**

States and conformations

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