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	hartrees
Energy at 0K	-271.146638
Energy at 298.15K
HF Energy	-270.064455
Nuclear repulsion energy	239.361092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3006	23.19
2	A₁	3101	2932	1.09
3	A₁	3082	2914	21.10
4	A₁	1842	1742	95.19
5	A₁	1530	1447	6.38
6	A₁	1500	1418	11.19
7	A₁	1448	1369	8.25
8	A₁	1387	1311	3.03
9	A₁	1138	1076	1.66
10	A₁	1040	984	1.97
11	A₁	801	757	1.35
12	A₁	412	390	0.37
13	A₁	196	185	0.55
14	A₂	3187	3013	0.00
15	A₂	3109	2939	0.00
16	A₂	1525	1442	0.00
17	A₂	1286	1216	0.00
18	A₂	1019	963	0.00
19	A₂	725	686	0.00
20	A₂	223	211	0.00
21	A₂	38	36	0.00
22	B₁	3187	3014	32.34
23	B₁	3118	2949	15.26
24	B₁	1525	1442	10.53
25	B₁	1328	1256	0.68
26	B₁	1162	1099	0.08
27	B₁	831	785	8.66
28	B₁	475	449	0.05
29	B₁	204	192	0.30
30	B₁	68	64	0.23
31	B₂	3179	3005	12.51
32	B₂	3100	2931	32.01
33	B₂	3074	2906	8.90
34	B₂	1531	1447	10.05
35	B₂	1489	1407	1.73
36	B₂	1447	1369	0.22
37	B₂	1428	1350	30.12
38	B₂	1166	1103	58.45
39	B₂	1037	980	9.18
40	B₂	990	936	13.48
41	B₂	634	599	6.98
42	B₂	313	296	12.28

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.274
C2	0.000	0.000	0.064
C3	0.000	1.292	-0.739
C4	0.000	-1.292	-0.739
C5	0.000	2.537	0.142
C6	0.000	-2.537	0.142
H7	0.872	1.275	-1.403
H8	-0.872	1.275	-1.403
H9	-0.872	-1.275	-1.403
H10	0.872	-1.275	-1.403
H11	0.000	3.441	-0.470
H12	-0.879	2.553	0.788
H13	0.879	2.553	0.788
H14	0.000	-3.441	-0.470
H15	0.879	-2.553	0.788
H16	-0.879	-2.553	0.788

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2101	2.3914	2.3914	2.7777	2.7777	3.0908	3.0908	3.0908	3.0908	3.8578	2.7433	2.7433	3.8578	2.7433	2.7433
C2	1.2101		1.5206	1.5206	2.5378	2.5378	2.1304	2.1304	2.1304	2.1304	3.4825	2.7954	2.7954	3.4825	2.7954	2.7954
C3	2.3914	1.5206		2.5832	1.5250	3.9282	1.0964	1.0964	2.7911	2.7911	2.1666	2.1666	2.1666	4.7406	4.2289	4.2289
C4	2.3914	1.5206	2.5832		3.9282	1.5250	2.7911	2.7911	1.0964	1.0964	4.7406	4.2289	4.2289	2.1666	2.1666	2.1666
C5	2.7777	2.5378	1.5250	3.9282		5.0732	2.1768	2.1768	4.2045	4.2045	1.0920	1.0910	1.0910	6.0092	5.2051	5.2051
C6	2.7777	2.5378	3.9282	1.5250	5.0732		4.2045	4.2045	2.1768	2.1768	6.0092	5.2051	5.2051	1.0920	1.0910	1.0910
H7	3.0908	2.1304	1.0964	2.7911	2.1768	4.2045		1.7441	3.0898	2.5505	2.5148	3.0821	2.5364	4.8866	4.4108	4.7457
H8	3.0908	2.1304	1.0964	2.7911	2.1768	4.2045	1.7441		2.5505	3.0898	2.5148	2.5364	3.0821	4.8866	4.7457	4.4108
H9	3.0908	2.1304	2.7911	1.0964	4.2045	2.1768	3.0898	2.5505		1.7441	4.8866	4.4108	4.7457	2.5148	3.0821	2.5364
H10	3.0908	2.1304	2.7911	1.0964	4.2045	2.1768	2.5505	3.0898	1.7441		4.8866	4.7457	4.4108	2.5148	2.5364	3.0821
H11	3.8578	3.4825	2.1666	4.7406	1.0920	6.0092	2.5148	2.5148	4.8866	4.8866		1.7730	1.7730	6.8828	6.1875	6.1875
H12	2.7433	2.7954	2.1666	4.2289	1.0910	5.2051	3.0821	2.5364	4.4108	4.7457	1.7730		1.7580	6.1875	5.3999	5.1057
H13	2.7433	2.7954	2.1666	4.2289	1.0910	5.2051	2.5364	3.0821	4.7457	4.4108	1.7730	1.7580		6.1875	5.1057	5.3999
H14	3.8578	3.4825	4.7406	2.1666	6.0092	1.0920	4.8866	4.8866	2.5148	2.5148	6.8828	6.1875	6.1875		1.7730	1.7730
H15	2.7433	2.7954	4.2289	2.1666	5.2051	1.0910	4.4108	4.7457	3.0821	2.5364	6.1875	5.3999	5.1057	1.7730		1.7580
H16	2.7433	2.7954	4.2289	2.1666	5.2051	1.0910	4.7457	4.4108	2.5364	3.0821	6.1875	5.1057	5.3999	1.7730	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.855	O1	C2	C4	121.855
C2	C3	C5	112.873	C2	C3	H7	107.887
C2	C3	H8	107.887	C2	C4	C6	112.873
C2	C4	H9	107.887	C2	C4	H10	107.887
C3	C2	C4	116.291	C3	C5	H11	110.677
C3	C5	H12	110.740	C3	C5	H13	110.740
C4	C6	H14	110.677	C4	C6	H15	110.740
C4	C6	H16	110.740	C5	C3	H7	111.228
C5	C3	H8	111.228	C6	C4	H9	111.228
C6	C4	H10	111.228	H7	C3	H8	105.377
H9	C4	H10	105.377	H11	C5	H12	108.617
H11	C5	H13	108.617	H12	C5	H13	107.348
H14	C6	H15	108.617	H14	C6	H16	108.617
H15	C6	H16	107.348

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

using model chemistry: CCSD/6-31G(2df,p)

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(2df,p)

States and conformations

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