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	hartrees
Energy at 0K	-270.916182
Energy at 298.15K
HF Energy	-270.031219
Nuclear repulsion energy	238.628321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	2984	31.21
2	A₁	3085	2913	1.25
3	A₁	3059	2889	26.12
4	A₁	1835	1733	85.64
5	A₁	1549	1463	8.70
6	A₁	1527	1442	10.95
7	A₁	1471	1389	9.63
8	A₁	1404	1326	3.07
9	A₁	1150	1086	1.61
10	A₁	1051	993	2.64
11	A₁	808	763	0.97
12	A₁	419	396	0.39
13	A₁	201	190	0.53
14	A₂	3170	2994	0.00
15	A₂	3084	2912	0.00
16	A₂	1545	1459	0.00
17	A₂	1299	1227	0.00
18	A₂	1036	978	0.00
19	A₂	742	701	0.00
20	A₂	225	213	0.00
21	A₂	34	32	0.00
22	B₁	3171	2994	43.20
23	B₁	3094	2922	22.43
24	B₁	1545	1459	11.53
25	B₁	1338	1263	1.22
26	B₁	1179	1114	0.11
27	B₁	843	796	9.12
28	B₁	471	445	0.03
29	B₁	208	197	0.27
30	B₁	66	62	0.20
31	B₂	3159	2983	14.36
32	B₂	3085	2913	39.82
33	B₂	3051	2881	8.20
34	B₂	1549	1463	10.39
35	B₂	1516	1432	1.14
36	B₂	1471	1389	0.30
37	B₂	1446	1365	35.19
38	B₂	1180	1114	57.38
39	B₂	1053	994	5.95
40	B₂	999	944	13.55
41	B₂	640	604	6.74
42	B₂	322	304	13.26

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.282
C2	0.000	0.000	0.061
C3	0.000	1.295	-0.738
C4	0.000	-1.295	-0.738
C5	0.000	2.543	0.139
C6	0.000	-2.543	0.139
H7	0.875	1.281	-1.406
H8	-0.875	1.281	-1.406
H9	-0.875	-1.281	-1.406
H10	0.875	-1.281	-1.406
H11	0.000	3.448	-0.479
H12	-0.883	2.563	0.786
H13	0.883	2.563	0.786
H14	0.000	-3.448	-0.479
H15	0.883	-2.563	0.786
H16	-0.883	-2.563	0.786

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2217	2.3999	2.3999	2.7880	2.7880	3.1037	3.1037	3.1037	3.1037	3.8719	2.7555	2.7555	3.8719	2.7555	2.7555
C2	1.2217		1.5216	1.5216	2.5440	2.5440	2.1349	2.1349	2.1349	2.1349	3.4899	2.8060	2.8060	3.4899	2.8060	2.8060
C3	2.3999	1.5216		2.5901	1.5252	3.9368	1.1008	1.1008	2.8017	2.8017	2.1683	2.1703	2.1703	4.7500	4.2410	4.2410
C4	2.3999	1.5216	2.5901		3.9368	1.5252	2.8017	2.8017	1.1008	1.1008	4.7500	4.2410	4.2410	2.1683	2.1703	2.1703
C5	2.7880	2.5440	1.5252	3.9368		5.0856	2.1779	2.1779	4.2161	4.2161	1.0963	1.0948	1.0948	6.0225	5.2216	5.2216
C6	2.7880	2.5440	3.9368	1.5252	5.0856		4.2161	4.2161	2.1779	2.1779	6.0225	5.2216	5.2216	1.0963	1.0948	1.0948
H7	3.1037	2.1349	1.1008	2.8017	2.1779	4.2161		1.7506	3.1035	2.5626	2.5135	3.0883	2.5391	4.8978	4.4251	4.7615
H8	3.1037	2.1349	1.1008	2.8017	2.1779	4.2161	1.7506		2.5626	3.1035	2.5135	2.5391	3.0883	4.8978	4.7615	4.4251
H9	3.1037	2.1349	2.8017	1.1008	4.2161	2.1779	3.1035	2.5626		1.7506	4.8978	4.4251	4.7615	2.5135	3.0883	2.5391
H10	3.1037	2.1349	2.8017	1.1008	4.2161	2.1779	2.5626	3.1035	1.7506		4.8978	4.7615	4.4251	2.5135	2.5391	3.0883
H11	3.8719	3.4899	2.1683	4.7500	1.0963	6.0225	2.5135	2.5135	4.8978	4.8978		1.7790	1.7790	6.8957	6.2056	6.2056
H12	2.7555	2.8060	2.1703	4.2410	1.0948	5.2216	3.0883	2.5391	4.4251	4.7615	1.7790		1.7653	6.2056	5.4210	5.1255
H13	2.7555	2.8060	2.1703	4.2410	1.0948	5.2216	2.5391	3.0883	4.7615	4.4251	1.7790	1.7653		6.2056	5.1255	5.4210
H14	3.8719	3.4899	4.7500	2.1683	6.0225	1.0963	4.8978	4.8978	2.5135	2.5135	6.8957	6.2056	6.2056		1.7790	1.7790
H15	2.7555	2.8060	4.2410	2.1703	5.2216	1.0948	4.4251	4.7615	3.0883	2.5391	6.2056	5.4210	5.1255	1.7790		1.7653
H16	2.7555	2.8060	4.2410	2.1703	5.2216	1.0948	4.7615	4.4251	2.5391	3.0883	6.2056	5.1255	5.4210	1.7790	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.668	O1	C2	C4	121.668
C2	C3	C5	113.222	C2	C3	H7	107.920
C2	C3	H8	107.920	C2	C4	C6	113.222
C2	C4	H9	107.920	C2	C4	H10	107.920
C3	C2	C4	116.664	C3	C5	H11	110.538
C3	C5	H12	110.794	C3	C5	H13	110.794
C4	C6	H14	110.538	C4	C6	H15	110.794
C4	C6	H16	110.794	C5	C3	H7	111.035
C5	C3	H8	111.035	C6	C4	H9	111.035
C6	C4	H10	111.035	H7	C3	H8	105.335
H9	C4	H10	105.335	H11	C5	H12	108.577
H11	C5	H13	108.577	H12	C5	H13	107.465
H14	C6	H15	108.577	H14	C6	H16	108.577
H15	C6	H16	107.465

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

using model chemistry: CCSD/6-31G*

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: CCSD/6-31G*

States and conformations

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