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	hartrees
Energy at 0K	-271.028027
Energy at 298.15K
HF Energy	-270.047141
Nuclear repulsion energy	238.621999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3190	3026
2	A₁	3107	2947
3	A₁	3081	2922
4	A₁	1791	1699
5	A₁	1549	1469
6	A₁	1519	1441
7	A₁	1461	1386
8	A₁	1392	1320
9	A₁	1142	1083
10	A₁	1040	987
11	A₁	798	757
12	A₁	414	393
13	A₁	199	189
14	A₂	3200	3035
15	A₂	3112	2951
16	A₂	1546	1467
17	A₂	1296	1229
18	A₂	1027	974
19	A₂	734	696
20	A₂	232	220
21	A₂	47	44
22	B₁	3200	3035
23	B₁	3121	2960
24	B₁	1546	1467
25	B₁	1331	1262
26	B₁	1168	1108
27	B₁	829	787
28	B₁	463	439
29	B₁	212	201
30	B₁	65	61
31	B₂	3190	3026
32	B₂	3107	2947
33	B₂	3073	2915
34	B₂	1549	1470
35	B₂	1508	1430
36	B₂	1461	1386
37	B₂	1430	1356
38	B₂	1171	1111
39	B₂	1041	988
40	B₂	991	940
41	B₂	630	598
42	B₂	317	301

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.059
C3	0.000	1.297	-0.741
C4	0.000	-1.297	-0.741
C5	0.000	2.542	0.140
C6	0.000	-2.542	0.140
H7	0.873	1.282	-1.404
H8	-0.873	1.282	-1.404
H9	-0.873	-1.282	-1.404
H10	0.873	-1.282	-1.404
H11	0.000	3.445	-0.473
H12	-0.879	2.557	0.784
H13	0.879	2.557	0.784
H14	0.000	-3.445	-0.473
H15	0.879	-2.557	0.784
H16	-0.879	-2.557	0.784

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2268	2.4061	2.4061	2.7884	2.7884	3.1051	3.1051	3.1051	3.1051	3.8680	2.7501	2.7501	3.8680	2.7501	2.7501
C2	1.2268		1.5239	1.5239	2.5437	2.5437	2.1323	2.1323	2.1323	2.1323	3.4861	2.7997	2.7997	3.4861	2.7997	2.7997
C3	2.4061	1.5239		2.5942	1.5257	3.9394	1.0965	1.0965	2.8026	2.8026	2.1649	2.1651	2.1651	4.7500	4.2373	4.2373
C4	2.4061	1.5239	2.5942		3.9394	1.5257	2.8026	2.8026	1.0965	1.0965	4.7500	4.2373	4.2373	2.1649	2.1651	2.1651
C5	2.7884	2.5437	1.5257	3.9394		5.0849	2.1763	2.1763	4.2162	4.2162	1.0913	1.0901	1.0901	6.0191	5.2147	5.2147
C6	2.7884	2.5437	3.9394	1.5257	5.0849		4.2162	4.2162	2.1763	2.1763	6.0191	5.2147	5.2147	1.0913	1.0901	1.0901
H7	3.1051	2.1323	1.0965	2.8026	2.1763	4.2162		1.7458	3.1023	2.5644	2.5118	3.0800	2.5329	4.8969	4.4193	4.7541
H8	3.1051	2.1323	1.0965	2.8026	2.1763	4.2162	1.7458		2.5644	3.1023	2.5118	2.5329	3.0800	4.8969	4.7541	4.4193
H9	3.1051	2.1323	2.8026	1.0965	4.2162	2.1763	3.1023	2.5644		1.7458	4.8969	4.4193	4.7541	2.5118	3.0800	2.5329
H10	3.1051	2.1323	2.8026	1.0965	4.2162	2.1763	2.5644	3.1023	1.7458		4.8969	4.7541	4.4193	2.5118	2.5329	3.0800
H11	3.8680	3.4861	2.1649	4.7500	1.0913	6.0191	2.5118	2.5118	4.8969	4.8969		1.7727	1.7727	6.8907	6.1953	6.1953
H12	2.7501	2.7997	2.1651	4.2373	1.0901	5.2147	3.0800	2.5329	4.4193	4.7541	1.7727		1.7589	6.1953	5.4081	5.1141
H13	2.7501	2.7997	2.1651	4.2373	1.0901	5.2147	2.5329	3.0800	4.7541	4.4193	1.7727	1.7589		6.1953	5.1141	5.4081
H14	3.8680	3.4861	4.7500	2.1649	6.0191	1.0913	4.8969	4.8969	2.5118	2.5118	6.8907	6.1953	6.1953		1.7727	1.7727
H15	2.7501	2.7997	4.2373	2.1651	5.2147	1.0901	4.4193	4.7541	3.0800	2.5329	6.1953	5.4081	5.1141	1.7727		1.7589
H16	2.7501	2.7997	4.2373	2.1651	5.2147	1.0901	4.7541	4.4193	2.5329	3.0800	6.1953	5.1141	5.4081	1.7727	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.658	O1	C2	C4	121.658
C2	C3	C5	113.053	C2	C3	H7	107.817
C2	C3	H8	107.817	C2	C4	C6	113.053
C2	C4	H9	107.817	C2	C4	H10	107.817
C3	C2	C4	116.683	C3	C5	H11	110.540
C3	C5	H12	110.624	C3	C5	H13	110.624
C4	C6	H14	110.540	C4	C6	H15	110.624
C4	C6	H16	110.624	C5	C3	H7	111.136
C5	C3	H8	111.136	C6	C4	H9	111.136
C6	C4	H10	111.136	H7	C3	H8	105.520
H9	C4	H10	105.520	H11	C5	H12	108.705
H11	C5	H13	108.705	H12	C5	H13	107.558
H14	C6	H15	108.705	H14	C6	H16	108.705
H15	C6	H16	107.558

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

using model chemistry: CCSD(T)/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(T)/6-31G**

States and conformations

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