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	hartrees
Energy at 0K	-271.003121
Energy at 298.15K
HF Energy	-270.052617
Nuclear repulsion energy	238.880204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3018	32.48
2	A₁	3120	2940	1.32
3	A₁	3101	2922	30.90
4	A₁	1843	1737	108.96
5	A₁	1548	1459	6.96
6	A₁	1523	1435	11.78
7	A₁	1472	1388	9.14
8	A₁	1407	1326	2.48
9	A₁	1152	1086	1.40
10	A₁	1052	992	2.27
11	A₁	810	763	0.95
12	A₁	417	393	0.42
13	A₁	199	187	0.75
14	A₂	3212	3026	0.00
15	A₂	3131	2950	0.00
16	A₂	1541	1452	0.00
17	A₂	1297	1222	0.00
18	A₂	1030	970	0.00
19	A₂	740	697	0.00
20	A₂	226	213	0.00
21	A₂	37i	35i	0.00
22	B₁	3212	3027	48.87
23	B₁	3141	2959	21.38
24	B₁	1541	1452	12.02
25	B₁	1336	1259	2.07
26	B₁	1178	1110	0.16
27	B₁	841	792	5.40
28	B₁	470	443	0.20
29	B₁	210	198	0.28
30	B₁	60	56	0.34
31	B₂	3202	3018	15.84
32	B₂	3120	2940	47.72
33	B₂	3092	2914	9.60
34	B₂	1548	1459	10.27
35	B₂	1512	1424	1.07
36	B₂	1473	1388	0.64
37	B₂	1448	1364	29.03
38	B₂	1181	1113	51.70
39	B₂	1053	992	8.71
40	B₂	997	940	13.69
41	B₂	639	602	6.79
42	B₂	315	297	11.35

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.288
C2	0.000	0.000	0.068
C3	0.000	1.292	-0.733
C4	0.000	-1.292	-0.733
C5	0.000	2.547	0.130
C6	0.000	-2.547	0.130
H7	0.872	1.271	-1.395
H8	-0.872	1.271	-1.395
H9	-0.872	-1.271	-1.395
H10	0.872	-1.271	-1.395
H11	0.000	3.439	-0.498
H12	-0.879	2.575	0.773
H13	0.879	2.575	0.773
H14	0.000	-3.439	-0.498
H15	0.879	-2.575	0.773
H16	-0.879	-2.575	0.773

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2201	2.3993	2.3993	2.7982	2.7982	3.0948	3.0948	3.0948	3.0948	3.8748	2.7695	2.7695	3.8748	2.7695	2.7695
C2	1.2201		1.5205	1.5205	2.5481	2.5481	2.1254	2.1254	2.1254	2.1254	3.4849	2.8111	2.8111	3.4849	2.8111	2.8111
C3	2.3993	1.5205		2.5841	1.5238	3.9353	1.0950	1.0950	2.7868	2.7868	2.1596	2.1655	2.1655	4.7366	4.2425	4.2425
C4	2.3993	1.5205	2.5841		3.9353	1.5238	2.7868	2.7868	1.0950	1.0950	4.7366	4.2425	4.2425	2.1596	2.1655	2.1655
C5	2.7982	2.5481	1.5238	3.9353		5.0947	2.1722	2.1722	4.2031	4.2031	1.0904	1.0893	1.0893	6.0189	5.2372	5.2372
C6	2.7982	2.5481	3.9353	1.5238	5.0947		4.2031	4.2031	2.1722	2.1722	6.0189	5.2372	5.2372	1.0904	1.0893	1.0893
H7	3.0948	2.1254	1.0950	2.7868	2.1722	4.2031		1.7437	3.0821	2.5414	2.5033	3.0775	2.5311	4.8729	4.4155	4.7499
H8	3.0948	2.1254	1.0950	2.7868	2.1722	4.2031	1.7437		2.5414	3.0821	2.5033	2.5311	3.0775	4.8729	4.7499	4.4155
H9	3.0948	2.1254	2.7868	1.0950	4.2031	2.1722	3.0821	2.5414		1.7437	4.8729	4.4155	4.7499	2.5033	3.0775	2.5311
H10	3.0948	2.1254	2.7868	1.0950	4.2031	2.1722	2.5414	3.0821	1.7437		4.8729	4.7499	4.4155	2.5033	2.5311	3.0775
H11	3.8748	3.4849	2.1596	4.7366	1.0904	6.0189	2.5033	2.5033	4.8729	4.8729		1.7700	1.7700	6.8774	6.2094	6.2094
H12	2.7695	2.8111	2.1655	4.2425	1.0893	5.2372	3.0775	2.5311	4.4155	4.7499	1.7700		1.7577	6.2094	5.4424	5.1507
H13	2.7695	2.8111	2.1655	4.2425	1.0893	5.2372	2.5311	3.0775	4.7499	4.4155	1.7700	1.7577		6.2094	5.1507	5.4424
H14	3.8748	3.4849	4.7366	2.1596	6.0189	1.0904	4.8729	4.8729	2.5033	2.5033	6.8774	6.2094	6.2094		1.7700	1.7700
H15	2.7695	2.8111	4.2425	2.1655	5.2372	1.0893	4.4155	4.7499	3.0775	2.5311	6.2094	5.4424	5.1507	1.7700		1.7577
H16	2.7695	2.8111	4.2425	2.1655	5.2372	1.0893	4.7499	4.4155	2.5311	3.0775	6.2094	5.1507	5.4424	1.7700	1.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.814	O1	C2	C4	121.814
C2	C3	C5	113.656	C2	C3	H7	107.594
C2	C3	H8	107.594	C2	C4	C6	113.656
C2	C4	H9	107.594	C2	C4	H10	107.594
C3	C2	C4	116.372	C3	C5	H11	110.303
C3	C5	H12	110.841	C3	C5	H13	110.841
C4	C6	H14	110.303	C4	C6	H15	110.841
C4	C6	H16	110.841	C5	C3	H7	111.029
C5	C3	H8	111.029	C6	C4	H9	111.029
C6	C4	H10	111.029	H7	C3	H8	105.533
H9	C4	H10	105.533	H11	C5	H12	108.598
H11	C5	H13	108.598	H12	C5	H13	107.570
H14	C6	H15	108.598	H14	C6	H16	108.598
H15	C6	H16	107.570

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

using model chemistry: CCD/6-31+G**

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/6-31+G**

States and conformations

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