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	hartrees
Energy at 0K	-271.000614
Energy at 298.15K
HF Energy	-270.047662
Nuclear repulsion energy	238.887428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3014	34.25
2	A₁	3120	2937	1.46
3	A₁	3098	2916	29.55
4	A₁	1816	1710	87.75
5	A₁	1556	1465	5.38
6	A₁	1527	1438	8.57
7	A₁	1474	1387	7.20
8	A₁	1406	1323	3.73
9	A₁	1151	1083	1.28
10	A₁	1048	987	2.09
11	A₁	805	758	0.73
12	A₁	417	392	0.40
13	A₁	199	188	0.43
14	A₂	3211	3023	0.00
15	A₂	3127	2944	0.00
16	A₂	1553	1462	0.00
17	A₂	1305	1228	0.00
18	A₂	1034	974	0.00
19	A₂	740	696	0.00
20	A₂	226	213	0.00
21	A₂	25	24	0.00
22	B₁	3211	3023	49.28
23	B₁	3137	2953	24.85
24	B₁	1553	1462	8.43
25	B₁	1341	1263	1.50
26	B₁	1178	1109	0.06
27	B₁	840	790	6.69
28	B₁	468	440	0.16
29	B₁	207	195	0.32
30	B₁	64	60	0.20
31	B₂	3201	3013	16.61
32	B₂	3120	2937	42.44
33	B₂	3090	2909	8.26
34	B₂	1556	1465	8.16
35	B₂	1517	1428	1.18
36	B₂	1474	1387	0.79
37	B₂	1446	1361	26.66
38	B₂	1180	1111	59.42
39	B₂	1050	988	9.42
40	B₂	998	940	12.72
41	B₂	636	599	6.89
42	B₂	319	300	12.95

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.061
C3	0.000	1.295	-0.739
C4	0.000	-1.295	-0.739
C5	0.000	2.541	0.138
C6	0.000	-2.541	0.138
H7	0.872	1.280	-1.401
H8	-0.872	1.280	-1.401
H9	-0.872	-1.280	-1.401
H10	0.872	-1.280	-1.401
H11	0.000	3.442	-0.477
H12	-0.878	2.560	0.781
H13	0.878	2.560	0.781
H14	0.000	-3.442	-0.477
H15	0.878	-2.560	0.781
H16	-0.878	-2.560	0.781

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2234	2.4023	2.4023	2.7880	2.7880	3.1004	3.1004	3.1004	3.1004	3.8663	2.7524	2.7524	3.8663	2.7524	2.7524
C2	1.2234		1.5221	1.5221	2.5424	2.5424	2.1300	2.1300	2.1300	2.1300	3.4835	2.8002	2.8002	3.4835	2.8002	2.8002
C3	2.4023	1.5221		2.5898	1.5239	3.9351	1.0951	1.0951	2.7976	2.7976	2.1626	2.1638	2.1638	4.7437	4.2355	4.2355
C4	2.4023	1.5221	2.5898		3.9351	1.5239	2.7976	2.7976	1.0951	1.0951	4.7437	4.2355	4.2355	2.1626	2.1638	2.1638
C5	2.7880	2.5424	1.5239	3.9351		5.0825	2.1729	2.1729	4.2105	4.2105	1.0903	1.0891	1.0891	6.0144	5.2157	5.2157
C6	2.7880	2.5424	3.9351	1.5239	5.0825		4.2105	4.2105	2.1729	2.1729	6.0144	5.2157	5.2157	1.0903	1.0891	1.0891
H7	3.1004	2.1300	1.0951	2.7976	2.1729	4.2105		1.7434	3.0965	2.5591	2.5078	3.0767	2.5305	4.8891	4.4163	4.7504
H8	3.1004	2.1300	1.0951	2.7976	2.1729	4.2105	1.7434		2.5591	3.0965	2.5078	2.5305	3.0767	4.8891	4.7504	4.4163
H9	3.1004	2.1300	2.7976	1.0951	4.2105	2.1729	3.0965	2.5591		1.7434	4.8891	4.4163	4.7504	2.5078	3.0767	2.5305
H10	3.1004	2.1300	2.7976	1.0951	4.2105	2.1729	2.5591	3.0965	1.7434		4.8891	4.7504	4.4163	2.5078	2.5305	3.0767
H11	3.8663	3.4835	2.1626	4.7437	1.0903	6.0144	2.5078	2.5078	4.8891	4.8891		1.7702	1.7702	6.8832	6.1943	6.1943
H12	2.7524	2.8002	2.1638	4.2355	1.0891	5.2157	3.0767	2.5305	4.4163	4.7504	1.7702		1.7568	6.1943	5.4121	5.1190
H13	2.7524	2.8002	2.1638	4.2355	1.0891	5.2157	2.5305	3.0767	4.7504	4.4163	1.7702	1.7568		6.1943	5.1190	5.4121
H14	3.8663	3.4835	4.7437	2.1626	6.0144	1.0903	4.8891	4.8891	2.5078	2.5078	6.8832	6.1943	6.1943		1.7702	1.7702
H15	2.7524	2.8002	4.2355	2.1638	5.2157	1.0891	4.4163	4.7504	3.0767	2.5305	6.1943	5.4121	5.1190	1.7702		1.7568
H16	2.7524	2.8002	4.2355	2.1638	5.2157	1.0891	4.7504	4.4163	2.5305	3.0767	6.1943	5.1190	5.4121	1.7702	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.712	O1	C2	C4	121.712
C2	C3	C5	113.164	C2	C3	H7	107.829
C2	C3	H8	107.829	C2	C4	C6	113.164
C2	C4	H9	107.829	C2	C4	H10	107.829
C3	C2	C4	116.575	C3	C5	H11	110.541
C3	C5	H12	110.712	C3	C5	H13	110.712
C4	C6	H14	110.541	C4	C6	H15	110.712
C4	C6	H16	110.712	C5	C3	H7	111.076
C5	C3	H8	111.076	C6	C4	H9	111.076
C6	C4	H10	111.076	H7	C3	H8	105.499
H9	C4	H10	105.499	H11	C5	H12	108.630
H11	C5	H13	108.630	H12	C5	H13	107.525
H14	C6	H15	108.630	H14	C6	H16	108.630
H15	C6	H16	107.525

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

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

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