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	hartrees
Energy at 0K	-271.049200
Energy at 298.15K
HF Energy	-270.065368
Nuclear repulsion energy	237.639540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3026	30.69
2	A₁	3058	2950	0.82
3	A₁	3042	2934	30.32
4	A₁	1814	1750	111.89
5	A₁	1493	1440	5.75
6	A₁	1464	1412	12.04
7	A₁	1416	1365	8.00
8	A₁	1364	1315	1.37
9	A₁	1126	1086	1.36
10	A₁	1033	996	1.95
11	A₁	794	766	1.28
12	A₁	410	395	0.42
13	A₁	194	187	0.86
14	A₂	3144	3032	0.00
15	A₂	3071	2962	0.00
16	A₂	1487	1435	0.00
17	A₂	1264	1219	0.00
18	A₂	1003	967	0.00
19	A₂	714	688	0.00
20	A₂	223	215	0.00
21	A₂	9i	9i	0.00
22	B₁	3145	3033	49.34
23	B₁	3081	2972	19.41
24	B₁	1488	1435	11.34
25	B₁	1308	1261	0.83
26	B₁	1143	1102	0.08
27	B₁	817	788	5.80
28	B₁	468	452	0.20
29	B₁	206	199	0.34
30	B₁	66	64	0.36
31	B₂	3138	3026	16.50
32	B₂	3058	2949	43.46
33	B₂	3034	2926	12.99
34	B₂	1494	1441	11.62
35	B₂	1453	1401	1.30
36	B₂	1422	1371	14.19
37	B₂	1405	1355	15.21
38	B₂	1155	1114	48.34
39	B₂	1025	989	12.76
40	B₂	981	946	11.70
41	B₂	626	604	7.15
42	B₂	309	298	11.45

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.289
C2	0.000	0.000	0.070
C3	0.000	1.297	-0.736
C4	0.000	-1.297	-0.736
C5	0.000	2.559	0.133
C6	0.000	-2.559	0.133
H7	0.881	1.275	-1.405
H8	-0.881	1.275	-1.405
H9	-0.881	-1.275	-1.405
H10	0.881	-1.275	-1.405
H11	0.000	3.462	-0.500
H12	-0.889	2.587	0.783
H13	0.889	2.587	0.783
H14	0.000	-3.462	-0.500
H15	0.889	-2.587	0.783
H16	-0.889	-2.587	0.783

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2196	2.4056	2.4056	2.8086	2.8086	3.1086	3.1086	3.1086	3.1086	3.8974	2.7816	2.7816	3.8974	2.7816	2.7816
C2	1.2196		1.5274	1.5274	2.5601	2.5601	2.1396	2.1396	2.1396	2.1396	3.5088	2.8266	2.8266	3.5088	2.8266	2.8266
C3	2.4056	1.5274		2.5947	1.5323	3.9534	1.1065	1.1065	2.8000	2.8000	2.1777	2.1820	2.1820	4.7654	4.2643	4.2643
C4	2.4056	1.5274	2.5947		3.9534	1.5323	2.8000	2.8000	1.1065	1.1065	4.7654	4.2643	4.2643	2.1777	2.1820	2.1820
C5	2.8086	2.5601	1.5323	3.9534		5.1187	2.1890	2.1890	4.2241	4.2241	1.1026	1.1017	1.1017	6.0547	5.2625	5.2625
C6	2.8086	2.5601	3.9534	1.5323	5.1187		4.2241	4.2241	2.1890	2.1890	6.0547	5.2625	5.2625	1.1026	1.1017	1.1017
H7	3.1086	2.1396	1.1065	2.8000	2.1890	4.2241		1.7621	3.0995	2.5498	2.5259	3.1052	2.5515	4.9027	4.4386	4.7784
H8	3.1086	2.1396	1.1065	2.8000	2.1890	4.2241	1.7621		2.5498	3.0995	2.5259	2.5515	3.1052	4.9027	4.7784	4.4386
H9	3.1086	2.1396	2.8000	1.1065	4.2241	2.1890	3.0995	2.5498		1.7621	4.9027	4.4386	4.7784	2.5259	3.1052	2.5515
H10	3.1086	2.1396	2.8000	1.1065	4.2241	2.1890	2.5498	3.0995	1.7621		4.9027	4.7784	4.4386	2.5259	2.5515	3.1052
H11	3.8974	3.5088	2.1777	4.7654	1.1026	6.0547	2.5259	2.5259	4.9027	4.9027		1.7898	1.7898	6.9245	6.2471	6.2471
H12	2.7816	2.8266	2.1820	4.2643	1.1017	5.2625	3.1052	2.5515	4.4386	4.7784	1.7898		1.7776	6.2471	5.4702	5.1733
H13	2.7816	2.8266	2.1820	4.2643	1.1017	5.2625	2.5515	3.1052	4.7784	4.4386	1.7898	1.7776		6.2471	5.1733	5.4702
H14	3.8974	3.5088	4.7654	2.1777	6.0547	1.1026	4.9027	4.9027	2.5259	2.5259	6.9245	6.2471	6.2471		1.7898	1.7898
H15	2.7816	2.8266	4.2643	2.1820	5.2625	1.1017	4.4386	4.7784	3.1052	2.5515	6.2471	5.4702	5.1733	1.7898		1.7776
H16	2.7816	2.8266	4.2643	2.1820	5.2625	1.1017	4.7784	4.4386	2.5515	3.1052	6.2471	5.1733	5.4702	1.7898	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.858	O1	C2	C4	121.858
C2	C3	C5	113.589	C2	C3	H7	107.572
C2	C3	H8	107.572	C2	C4	C6	113.589
C2	C4	H9	107.572	C2	C4	H10	107.572
C3	C2	C4	116.284	C3	C5	H11	110.419
C3	C5	H12	110.810	C3	C5	H13	110.810
C4	C6	H14	110.419	C4	C6	H15	110.810
C4	C6	H16	110.810	C5	C3	H7	111.076
C5	C3	H8	111.076	C6	C4	H9	111.076
C6	C4	H10	111.076	H7	C3	H8	105.551
H9	C4	H10	105.551	H11	C5	H12	108.574
H11	C5	H13	108.574	H12	C5	H13	107.562
H14	C6	H15	108.574	H14	C6	H16	108.574
H15	C6	H16	107.562

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

using model chemistry: CCD/aug-cc-pVDZ

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: CCD/aug-cc-pVDZ

States and conformations

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